Molecule SMILES: O=CC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 3.75812, 1.39209, 1.28483
Dipole moment mu (Debye): 2.1093
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 993.9337
Zero-point vibrational energy (Hartree): 0.123862
Internal energy at 0 K (Hartree): -400.62413
Internal energy at 298.15 K (Hartree): -400.61711
Enthalpy at 298.15 K (Hartree): -400.616166
Free energy at 298.15 K (Hartree): -400.655885
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1597.873229875
Atomization energy at 298.15 K (kcal/mol): -1607.6893531621
Atomization enthalpy at 298.15 K (kcal/mol): -1616.579273165
Atomization free energy at 298.15 K (kcal/mol): -1488.2932157321