Molecule SMILES: O=C1CC2(CO2)C=CN1
Rotational constants A, B, C (GHz): 3.1268, 1.38305, 1.04933
Dipole moment mu (Debye): 2.8811
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1103.303
Zero-point vibrational energy (Hartree): 0.125438
Internal energy at 0 K (Hartree): -437.913379
Internal energy at 298.15 K (Hartree): -437.905885
Enthalpy at 298.15 K (Hartree): -437.904941
Free energy at 298.15 K (Hartree): -437.945595
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1642.7037278531
Atomization energy at 298.15 K (kcal/mol): -1652.221784365
Atomization enthalpy at 298.15 K (kcal/mol): -1661.111704368
Atomization free energy at 298.15 K (kcal/mol): -1533.1569716871