Molecule SMILES: CC1(C#N)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.36258, 1.52114, 1.45432
Dipole moment mu (Debye): 4.7605
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1026.8906
Zero-point vibrational energy (Hartree): 0.14695
Internal energy at 0 K (Hartree): -401.915214
Internal energy at 298.15 K (Hartree): -401.906614
Enthalpy at 298.15 K (Hartree): -401.90567
Free energy at 298.15 K (Hartree): -401.948033
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1780.188439717
Atomization energy at 298.15 K (kcal/mol): -1790.7902042721
Atomization enthalpy at 298.15 K (kcal/mol): -1800.866116285
Atomization free energy at 298.15 K (kcal/mol): -1657.905133378