Molecule SMILES: CC1C2C(C)C(O)CN12
Rotational constants A, B, C (GHz): 2.08078, 1.61036, 1.48148
Dipole moment mu (Debye): 1.4838
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1081.9474
Zero-point vibrational energy (Hartree): 0.194973
Internal energy at 0 K (Hartree): -404.327603
Internal energy at 298.15 K (Hartree): -404.318537
Enthalpy at 298.15 K (Hartree): -404.317592
Free energy at 298.15 K (Hartree): -404.360687
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -2038.2810088901
Atomization energy at 298.15 K (kcal/mol): -2052.1445652271
Atomization enthalpy at 298.15 K (kcal/mol): -2064.591833751
Atomization free energy at 298.15 K (kcal/mol): -1889.4220688921