Molecule SMILES: O=CC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 4.19847, 1.52121, 1.32517
Dipole moment mu (Debye): 2.7425
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 942.4282
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -400.699734
Internal energy at 298.15 K (Hartree): -400.693092
Enthalpy at 298.15 K (Hartree): -400.692147
Free energy at 298.15 K (Hartree): -400.730876
Heat capacity at 298.15 K (cal/mol K): 26.297
Atomization energy at 0 K (kcal/mol): -1645.315420311
Atomization energy at 298.15 K (kcal/mol): -1655.368742
Atomization enthalpy at 298.15 K (kcal/mol): -1664.258034494
Atomization free energy at 298.15 K (kcal/mol): -1535.3507431511