Molecule SMILES: CC12CC(C1)(O2)C1CN1
Rotational constants A, B, C (GHz): 4.13382, 1.09672, 1.09022
Dipole moment mu (Debye): 2.6338
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1217.4057
Zero-point vibrational energy (Hartree): 0.17072
Internal energy at 0 K (Hartree): -403.064212
Internal energy at 298.15 K (Hartree): -403.055834
Enthalpy at 298.15 K (Hartree): -403.05489
Free energy at 298.15 K (Hartree): -403.097106
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1873.3434057851
Atomization energy at 298.15 K (kcal/mol): -1885.8615828261
Atomization enthalpy at 298.15 K (kcal/mol): -1897.123486849
Atomization free energy at 298.15 K (kcal/mol): -1737.7362008491