Molecule SMILES: c1c(n[nH]n1)CC=O
Rotational constants A, B, C (GHz): 6.33054, 1.1768, 1.08683
Dipole moment mu (Debye): 2.3909
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1028.3911
Zero-point vibrational energy (Hartree): 0.096826
Internal energy at 0 K (Hartree): -394.792635
Internal energy at 298.15 K (Hartree): -394.785597
Enthalpy at 298.15 K (Hartree): -394.784653
Free energy at 298.15 K (Hartree): -394.82578
Heat capacity at 298.15 K (cal/mol K): 23.969
Atomization energy at 0 K (kcal/mol): -1310.25134218
Atomization energy at 298.15 K (kcal/mol): -1317.388629546
Atomization enthalpy at 298.15 K (kcal/mol): -1324.500189043
Atomization free energy at 298.15 K (kcal/mol): -1223.4254318861