Molecule SMILES: CN1C2C3CC3C(O)C12
Rotational constants A, B, C (GHz): 2.13447, 1.916, 1.54015
Dipole moment mu (Debye): 0.8601
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 989.032
Zero-point vibrational energy (Hartree): 0.17225
Internal energy at 0 K (Hartree): -403.088048
Internal energy at 298.15 K (Hartree): -403.080008
Enthalpy at 298.15 K (Hartree): -403.079064
Free energy at 298.15 K (Hartree): -403.120072
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1888.3007103091
Atomization energy at 298.15 K (kcal/mol): -1901.0309853921
Atomization enthalpy at 298.15 K (kcal/mol): -1912.292889415
Atomization free energy at 298.15 K (kcal/mol): -1752.147572543