Molecule SMILES: CN1C2CC(C)(O)C12C
Rotational constants A, B, C (GHz): 2.16513, 1.61802, 1.38485
Dipole moment mu (Debye): 2.1604
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1107.998
Zero-point vibrational energy (Hartree): 0.191688
Internal energy at 0 K (Hartree): -404.308651
Internal energy at 298.15 K (Hartree): -404.298819
Enthalpy at 298.15 K (Hartree): -404.297875
Free energy at 298.15 K (Hartree): -404.342185
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -2026.388458322
Atomization energy at 298.15 K (kcal/mol): -2039.771342765
Atomization enthalpy at 298.15 K (kcal/mol): -2052.219238798
Atomization free energy at 298.15 K (kcal/mol): -1877.811897374