Molecule SMILES: O=CC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.92933, 1.53693, 1.35789
Dipole moment mu (Debye): 2.8422
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 937.0753
Zero-point vibrational energy (Hartree): 0.125117
Internal energy at 0 K (Hartree): -400.654369
Internal energy at 298.15 K (Hartree): -400.647796
Enthalpy at 298.15 K (Hartree): -400.646851
Free energy at 298.15 K (Hartree): -400.685557
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1616.848474526
Atomization energy at 298.15 K (kcal/mol): -1626.9450943361
Atomization enthalpy at 298.15 K (kcal/mol): -1635.83438683
Atomization free energy at 298.15 K (kcal/mol): -1506.9126627801