Molecule SMILES: CC1C2C3C4C(N14)C23O
Rotational constants A, B, C (GHz): 2.70113, 1.859, 1.50957
Dipole moment mu (Debye): 1.693
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 939.5159
Zero-point vibrational energy (Hartree): 0.148242
Internal energy at 0 K (Hartree): -401.885463
Internal energy at 298.15 K (Hartree): -401.878236
Enthalpy at 298.15 K (Hartree): -401.877292
Free energy at 298.15 K (Hartree): -401.916634
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1761.5194194581
Atomization energy at 298.15 K (kcal/mol): -1772.9827538701
Atomization enthalpy at 298.15 K (kcal/mol): -1783.058665883
Atomization free energy at 298.15 K (kcal/mol): -1638.2019782871