Molecule SMILES: CN1C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 3.48312, 1.87953, 1.59093
Dipole moment mu (Debye): 2.2889
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 893.8929
Zero-point vibrational energy (Hartree): 0.164146
Internal energy at 0 K (Hartree): -365.01303
Internal energy at 298.15 K (Hartree): -365.004808
Enthalpy at 298.15 K (Hartree): -365.003863
Free energy at 298.15 K (Hartree): -365.04484
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1745.074291095
Atomization energy at 298.15 K (kcal/mol): -1756.8011792871
Atomization enthalpy at 298.15 K (kcal/mol): -1767.470087305
Atomization free energy at 298.15 K (kcal/mol): -1617.913984808