Molecule SMILES: CC12CC(O1)C2CC#N
Rotational constants A, B, C (GHz): 3.57366, 1.05429, 0.94204
Dipole moment mu (Debye): 4.4384
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1271.8029
Zero-point vibrational energy (Hartree): 0.146645
Internal energy at 0 K (Hartree): -401.905232
Internal energy at 298.15 K (Hartree): -401.896768
Enthalpy at 298.15 K (Hartree): -401.895823
Free energy at 298.15 K (Hartree): -401.9387
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1773.9246448791
Atomization energy at 298.15 K (kcal/mol): -1784.611750658
Atomization enthalpy at 298.15 K (kcal/mol): -1794.687035162
Atomization free energy at 298.15 K (kcal/mol): -1652.048591881