Molecule SMILES: CC1CC1OC(=O)C#N
Rotational constants A, B, C (GHz): 3.30242, 0.93998, 0.90652
Dipole moment mu (Debye): 4.3405
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1341.2965
Zero-point vibrational energy (Hartree): 0.122431
Internal energy at 0 K (Hartree): -437.902075
Internal energy at 298.15 K (Hartree): -437.893002
Enthalpy at 298.15 K (Hartree): -437.892057
Free energy at 298.15 K (Hartree): -437.937278
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1635.6103661171
Atomization energy at 298.15 K (kcal/mol): -1644.1375859181
Atomization enthalpy at 298.15 K (kcal/mol): -1653.0268784121
Atomization free energy at 298.15 K (kcal/mol): -1527.937979334