Molecule SMILES: c1c(nn[nH]1)COC=O
Rotational constants A, B, C (GHz): 4.75109, 0.86529, 0.79012
Dipole moment mu (Debye): 2.248
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1362.7136
Zero-point vibrational energy (Hartree): 0.101739
Internal energy at 0 K (Hartree): -470.017076
Internal energy at 298.15 K (Hartree): -470.009164
Enthalpy at 298.15 K (Hartree): -470.00822
Free energy at 298.15 K (Hartree): -470.05206
Heat capacity at 298.15 K (cal/mol K): 26.986
Atomization energy at 0 K (kcal/mol): -1410.5661859381
Atomization energy at 298.15 K (kcal/mol): -1418.0435831821
Atomization enthalpy at 298.15 K (kcal/mol): -1425.747511175
Atomization free energy at 298.15 K (kcal/mol): -1315.5111226181