Molecule SMILES: CC12C3C(O)C1=CCN23
Rotational constants A, B, C (GHz): 2.5158, 1.82695, 1.38269
Dipole moment mu (Debye): 0.8065
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 988.0378
Zero-point vibrational energy (Hartree): 0.146779
Internal energy at 0 K (Hartree): -401.826748
Internal energy at 298.15 K (Hartree): -401.818905
Enthalpy at 298.15 K (Hartree): -401.81796
Free energy at 298.15 K (Hartree): -401.858537
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1724.6752285231
Atomization energy at 298.15 K (kcal/mol): -1735.752017391
Atomization enthalpy at 298.15 K (kcal/mol): -1745.827301895
Atomization free energy at 298.15 K (kcal/mol): -1601.745587914