Molecule SMILES: CC1C2C3C(O)C3(C)N12
Rotational constants A, B, C (GHz): 3.20576, 1.36859, 1.16431
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1123.8818
Zero-point vibrational energy (Hartree): 0.169894
Internal energy at 0 K (Hartree): -403.082234
Internal energy at 298.15 K (Hartree): -403.073453
Enthalpy at 298.15 K (Hartree): -403.072509
Free energy at 298.15 K (Hartree): -403.114905
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1884.6523729831
Atomization energy at 298.15 K (kcal/mol): -1896.917663897
Atomization enthalpy at 298.15 K (kcal/mol): -1908.17956792
Atomization free energy at 298.15 K (kcal/mol): -1748.9052335401