Molecule SMILES: CC1CC2(CN2)C(C)O1
Rotational constants A, B, C (GHz): 2.61558, 1.36089, 1.01901
Dipole moment mu (Debye): 2.2492
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1257.3803
Zero-point vibrational energy (Hartree): 0.194203
Internal energy at 0 K (Hartree): -404.339894
Internal energy at 298.15 K (Hartree): -404.33069
Enthalpy at 298.15 K (Hartree): -404.329746
Free energy at 298.15 K (Hartree): -404.374182
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -2045.9937220091
Atomization energy at 298.15 K (kcal/mol): -2059.7706821041
Atomization enthalpy at 298.15 K (kcal/mol): -2072.218578137
Atomization free energy at 298.15 K (kcal/mol): -1897.8903028471