Molecule SMILES: CC1C2OC(=N)C12C=O
Rotational constants A, B, C (GHz): 2.20657, 1.60439, 1.18822
Dipole moment mu (Debye): 2.3188
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1076.1506
Zero-point vibrational energy (Hartree): 0.122662
Internal energy at 0 K (Hartree): -437.868986
Internal energy at 298.15 K (Hartree): -437.860594
Enthalpy at 298.15 K (Hartree): -437.85965
Free energy at 298.15 K (Hartree): -437.902121
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1614.8467208161
Atomization energy at 298.15 K (kcal/mol): -1623.801274246
Atomization enthalpy at 298.15 K (kcal/mol): -1632.691194249
Atomization free energy at 298.15 K (kcal/mol): -1505.876645421