Molecule SMILES: OC1C2CC1(O)C21CN1
Rotational constants A, B, C (GHz): 2.83664, 1.44201, 1.28806
Dipole moment mu (Debye): 3.3195
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1047.9122
Zero-point vibrational energy (Hartree): 0.147309
Internal energy at 0 K (Hartree): -438.991693
Internal energy at 298.15 K (Hartree): -438.983504
Enthalpy at 298.15 K (Hartree): -438.98256
Free energy at 298.15 K (Hartree): -439.023826
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1691.5038477651
Atomization energy at 298.15 K (kcal/mol): -1702.3628910101
Atomization enthalpy at 298.15 K (kcal/mol): -1712.438803023
Atomization free energy at 298.15 K (kcal/mol): -1568.5340465801