Molecule SMILES: CC1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.58158, 1.72317, 1.25965
Dipole moment mu (Debye): 3.5787
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1013.6202
Zero-point vibrational energy (Hartree): 0.14128
Internal energy at 0 K (Hartree): -363.863542
Internal energy at 298.15 K (Hartree): -363.854782
Enthalpy at 298.15 K (Hartree): -363.853837
Free energy at 298.15 K (Hartree): -363.896887
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1651.611845617
Atomization energy at 298.15 K (kcal/mol): -1661.2240284791
Atomization enthalpy at 298.15 K (kcal/mol): -1670.706944487
Atomization free energy at 298.15 K (kcal/mol): -1538.7857274171