Molecule SMILES: CC12CC1CC(O2)C#N
Rotational constants A, B, C (GHz): 2.85883, 1.43818, 1.18102
Dipole moment mu (Debye): 3.8337
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1089.2191
Zero-point vibrational energy (Hartree): 0.147778
Internal energy at 0 K (Hartree): -401.955111
Internal energy at 298.15 K (Hartree): -401.946862
Enthalpy at 298.15 K (Hartree): -401.945918
Free energy at 298.15 K (Hartree): -401.988083
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1805.2241662901
Atomization energy at 298.15 K (kcal/mol): -1816.0461865041
Atomization enthalpy at 298.15 K (kcal/mol): -1826.122098517
Atomization free energy at 298.15 K (kcal/mol): -1683.0368688281