Molecule SMILES: O=C1C2C=CC11CCN21
Rotational constants A, B, C (GHz): 2.58588, 2.08767, 1.68533
Dipole moment mu (Debye): 1.4022
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 863.1793
Zero-point vibrational energy (Hartree): 0.125147
Internal energy at 0 K (Hartree): -400.673809
Internal energy at 298.15 K (Hartree): -400.667091
Enthalpy at 298.15 K (Hartree): -400.666147
Free energy at 298.15 K (Hartree): -400.704686
Heat capacity at 298.15 K (cal/mol K): 27.288
Atomization energy at 0 K (kcal/mol): -1629.0472494861
Atomization energy at 298.15 K (kcal/mol): -1639.0528804911
Atomization enthalpy at 298.15 K (kcal/mol): -1647.942800494
Atomization free energy at 298.15 K (kcal/mol): -1518.916282441