Molecule SMILES: c1c(n[nH]n1)COC=O
Rotational constants A, B, C (GHz): 4.27613, 0.87144, 0.84052
Dipole moment mu (Debye): 3.9428
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1337.1985
Zero-point vibrational energy (Hartree): 0.102464
Internal energy at 0 K (Hartree): -470.021943
Internal energy at 298.15 K (Hartree): -470.014041
Enthalpy at 298.15 K (Hartree): -470.013097
Free energy at 298.15 K (Hartree): -470.057061
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1413.6202722411
Atomization energy at 298.15 K (kcal/mol): -1421.103944575
Atomization enthalpy at 298.15 K (kcal/mol): -1428.807872568
Atomization free energy at 298.15 K (kcal/mol): -1318.6492951271