Molecule SMILES: CC1C2CC1(C#N)C2O
Rotational constants A, B, C (GHz): 1.95323, 1.66623, 1.23592
Dipole moment mu (Debye): 5.2228
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1101.1848
Zero-point vibrational energy (Hartree): 0.147686
Internal energy at 0 K (Hartree): -401.913632
Internal energy at 298.15 K (Hartree): -401.905095
Enthalpy at 298.15 K (Hartree): -401.904151
Free energy at 298.15 K (Hartree): -401.946543
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1779.1957204791
Atomization energy at 298.15 K (kcal/mol): -1789.8370181011
Atomization enthalpy at 298.15 K (kcal/mol): -1799.912930114
Atomization free energy at 298.15 K (kcal/mol): -1656.9701449681