Molecule SMILES: CC12OC1C1CN1C2=O
Rotational constants A, B, C (GHz): 2.72052, 1.93027, 1.35301
Dipole moment mu (Debye): 3.596
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 945.9151
Zero-point vibrational energy (Hartree): 0.124207
Internal energy at 0 K (Hartree): -437.867897
Internal energy at 298.15 K (Hartree): -437.860462
Enthalpy at 298.15 K (Hartree): -437.859518
Free energy at 298.15 K (Hartree): -437.899571
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1614.1633635151
Atomization energy at 298.15 K (kcal/mol): -1623.718443058
Atomization enthalpy at 298.15 K (kcal/mol): -1632.608363061
Atomization free energy at 298.15 K (kcal/mol): -1504.276497471