Molecule SMILES: COC1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.3022, 0.96744, 0.9265
Dipole moment mu (Debye): 5.2178
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1317.7882
Zero-point vibrational energy (Hartree): 0.12196
Internal energy at 0 K (Hartree): -437.87509
Internal energy at 298.15 K (Hartree): -437.865831
Enthalpy at 298.15 K (Hartree): -437.864887
Free energy at 298.15 K (Hartree): -437.910218
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1618.6770357521
Atomization energy at 298.15 K (kcal/mol): -1627.087538879
Atomization enthalpy at 298.15 K (kcal/mol): -1635.977458882
Atomization free energy at 298.15 K (kcal/mol): -1510.9575857941