Molecule SMILES: C1CC1(C#N)OC=O
Rotational constants A, B, C (GHz): 3.09997, 1.63707, 1.21124
Dipole moment mu (Debye): 4.3577
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 957.2898
Zero-point vibrational energy (Hartree): 0.09376
Internal energy at 0 K (Hartree): -398.609776
Internal energy at 298.15 K (Hartree): -398.602091
Enthalpy at 298.15 K (Hartree): -398.601147
Free energy at 298.15 K (Hartree): -398.642391
Heat capacity at 298.15 K (cal/mol K): 26.749
Atomization energy at 0 K (kcal/mol): -1356.3807837881
Atomization energy at 298.15 K (kcal/mol): -1363.11270034
Atomization enthalpy at 298.15 K (kcal/mol): -1370.224259837
Atomization free energy at 298.15 K (kcal/mol): -1269.58248389