Molecule SMILES: O=CC1C2N1CC2=O
Rotational constants A, B, C (GHz): 3.50875, 1.88363, 1.65342
Dipole moment mu (Debye): 2.8248
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 795.1514
Zero-point vibrational energy (Hartree): 0.094304
Internal energy at 0 K (Hartree): -398.564484
Internal energy at 298.15 K (Hartree): -398.557664
Enthalpy at 298.15 K (Hartree): -398.55672
Free energy at 298.15 K (Hartree): -398.59603
Heat capacity at 298.15 K (cal/mol K): 24.625
Atomization energy at 0 K (kcal/mol): -1327.95964616
Atomization energy at 298.15 K (kcal/mol): -1335.234357997
Atomization enthalpy at 298.15 K (kcal/mol): -1342.345917494
Atomization free energy at 298.15 K (kcal/mol): -1240.490539141