Molecule SMILES: CC12CC(O1)(C#N)C2O
Rotational constants A, B, C (GHz): 3.14251, 1.34322, 1.11666
Dipole moment mu (Debye): 4.7637
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1095.5988
Zero-point vibrational energy (Hartree): 0.122782
Internal energy at 0 K (Hartree): -437.836123
Internal energy at 298.15 K (Hartree): -437.82789
Enthalpy at 298.15 K (Hartree): -437.826945
Free energy at 298.15 K (Hartree): -437.868687
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1594.2248925491
Atomization energy at 298.15 K (kcal/mol): -1603.2792199101
Atomization enthalpy at 298.15 K (kcal/mol): -1612.1685124041
Atomization free energy at 298.15 K (kcal/mol): -1484.8965095151