Molecule SMILES: CC12CC(CC11CN1)O2
Rotational constants A, B, C (GHz): 2.52547, 1.84391, 1.41035
Dipole moment mu (Debye): 2.4252
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 999.5834
Zero-point vibrational energy (Hartree): 0.171941
Internal energy at 0 K (Hartree): -403.106036
Internal energy at 298.15 K (Hartree): -403.098253
Enthalpy at 298.15 K (Hartree): -403.097309
Free energy at 298.15 K (Hartree): -403.13783
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1899.5883422011
Atomization energy at 298.15 K (kcal/mol): -1912.4798870971
Atomization enthalpy at 298.15 K (kcal/mol): -1923.74179112
Atomization free energy at 298.15 K (kcal/mol): -1763.2908773651