Molecule SMILES: O=CCN1CC1C=O
Rotational constants A, B, C (GHz): 5.3454, 0.96312, 0.87227
Dipole moment mu (Debye): 1.6267
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1248.0716
Zero-point vibrational energy (Hartree): 0.115861
Internal energy at 0 K (Hartree): -399.773507
Internal energy at 298.15 K (Hartree): -399.765257
Enthalpy at 298.15 K (Hartree): -399.764313
Free energy at 298.15 K (Hartree): -399.807382
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1458.780839953
Atomization energy at 298.15 K (kcal/mol): -1466.935319408
Atomization enthalpy at 298.15 K (kcal/mol): -1475.232870915
Atomization free energy at 298.15 K (kcal/mol): -1359.402239623