Molecule SMILES: O=CC1C2CN1CC2=O
Rotational constants A, B, C (GHz): 3.71614, 1.24676, 1.12861
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1074.8471
Zero-point vibrational energy (Hartree): 0.124618
Internal energy at 0 K (Hartree): -437.862612
Internal energy at 298.15 K (Hartree): -437.855254
Enthalpy at 298.15 K (Hartree): -437.85431
Free energy at 298.15 K (Hartree): -437.894959
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1610.8469784501
Atomization energy at 298.15 K (kcal/mol): -1620.4503761861
Atomization enthalpy at 298.15 K (kcal/mol): -1629.340296189
Atomization free energy at 298.15 K (kcal/mol): -1501.382425963