Molecule SMILES: CC12CC(C1)(O2)C#N
Rotational constants A, B, C (GHz): 6.08868, 1.36311, 1.36193
Dipole moment mu (Debye): 4.9278
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 934.2847
Zero-point vibrational energy (Hartree): 0.117956
Internal energy at 0 K (Hartree): -362.614035
Internal energy at 298.15 K (Hartree): -362.606812
Enthalpy at 298.15 K (Hartree): -362.605868
Free energy at 298.15 K (Hartree): -362.645227
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1495.3865774681
Atomization energy at 298.15 K (kcal/mol): -1504.1861361751
Atomization enthalpy at 298.15 K (kcal/mol): -1512.483687682
Atomization free energy at 298.15 K (kcal/mol): -1394.580394163