Molecule SMILES: CC1CC(O)CN2CC12
Rotational constants A, B, C (GHz): 2.35909, 1.47953, 1.02163
Dipole moment mu (Debye): 0.3957
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1226.3034
Zero-point vibrational energy (Hartree): 0.19554
Internal energy at 0 K (Hartree): -404.329998
Internal energy at 298.15 K (Hartree): -404.32122
Enthalpy at 298.15 K (Hartree): -404.320276
Free energy at 298.15 K (Hartree): -404.363009
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -2039.7838929451
Atomization energy at 298.15 K (kcal/mol): -2053.828171874
Atomization enthalpy at 298.15 K (kcal/mol): -2066.276067907
Atomization free energy at 298.15 K (kcal/mol): -1890.87914479