Molecule SMILES: CC1(CC1O)C#N
Rotational constants A, B, C (GHz): 4.65386, 1.96309, 1.74562
Dipole moment mu (Debye): 4.5999
Isotropic polarizability alpha (Bohr^3): 58.55
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 748.8023
Zero-point vibrational energy (Hartree): 0.112273
Internal energy at 0 K (Hartree): -324.575989
Internal energy at 298.15 K (Hartree): -324.568524
Enthalpy at 298.15 K (Hartree): -324.567579
Free energy at 298.15 K (Hartree): -324.60712
Heat capacity at 298.15 K (cal/mol K): 26.893
Atomization energy at 0 K (kcal/mol): -1375.360421002
Atomization energy at 298.15 K (kcal/mol): -1383.1189422781
Atomization enthalpy at 298.15 K (kcal/mol): -1390.82349778
Atomization free energy at 298.15 K (kcal/mol): -1283.6430780531