Molecule SMILES: CC12CC1C1(OC21)C#N
Rotational constants A, B, C (GHz): 3.63253, 1.19369, 1.1581
Dipole moment mu (Debye): 4.579
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1112.0241
Zero-point vibrational energy (Hartree): 0.122981
Internal energy at 0 K (Hartree): -400.684758
Internal energy at 298.15 K (Hartree): -400.676927
Enthalpy at 298.15 K (Hartree): -400.675983
Free energy at 298.15 K (Hartree): -400.716916
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1635.9178455271
Atomization energy at 298.15 K (kcal/mol): -1645.225059015
Atomization enthalpy at 298.15 K (kcal/mol): -1654.114979018
Atomization free energy at 298.15 K (kcal/mol): -1526.5907175111