Molecule SMILES: O=CC1=C2CN3C(C1)C23
Rotational constants A, B, C (GHz): 3.75518, 1.4516, 1.21765
Dipole moment mu (Debye): 3.095
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1436
Electronic spatial extent r2 (Bohr^2): 1002.4683
Zero-point vibrational energy (Hartree): 0.124545
Internal energy at 0 K (Hartree): -400.639892
Internal energy at 298.15 K (Hartree): -400.632947
Enthalpy at 298.15 K (Hartree): -400.632003
Free energy at 298.15 K (Hartree): -400.671246
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1607.764026733
Atomization energy at 298.15 K (kcal/mol): -1617.6272131951
Atomization enthalpy at 298.15 K (kcal/mol): -1626.517133198
Atomization free energy at 298.15 K (kcal/mol): -1497.9323814811