Molecule SMILES: CC1C2C3C(N12)C3(C)O
Rotational constants A, B, C (GHz): 3.77036, 1.2263, 1.08416
Dipole moment mu (Debye): 0.4063
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1182.5433
Zero-point vibrational energy (Hartree): 0.169604
Internal energy at 0 K (Hartree): -403.081632
Internal energy at 298.15 K (Hartree): -403.0729
Enthalpy at 298.15 K (Hartree): -403.071956
Free energy at 298.15 K (Hartree): -403.11428
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -1884.2746125651
Atomization energy at 298.15 K (kcal/mol): -1896.5706514201
Atomization enthalpy at 298.15 K (kcal/mol): -1907.832555443
Atomization free energy at 298.15 K (kcal/mol): -1748.5130404151