Molecule SMILES: CC1C2CC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.66884, 1.25453, 1.05999
Dipole moment mu (Debye): 3.5063
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1151.3879
Zero-point vibrational energy (Hartree): 0.147315
Internal energy at 0 K (Hartree): -401.907132
Internal energy at 298.15 K (Hartree): -401.898771
Enthalpy at 298.15 K (Hartree): -401.897827
Free energy at 298.15 K (Hartree): -401.939616
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1775.1169119791
Atomization energy at 298.15 K (kcal/mol): -1785.8686511851
Atomization enthalpy at 298.15 K (kcal/mol): -1795.944563198
Atomization free energy at 298.15 K (kcal/mol): -1652.6233901251