Molecule SMILES: OC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 3.81522, 1.59563, 1.57713
Dipole moment mu (Debye): 3.3762
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 869.3266
Zero-point vibrational energy (Hartree): 0.119073
Internal energy at 0 K (Hartree): -362.683245
Internal energy at 298.15 K (Hartree): -362.67591
Enthalpy at 298.15 K (Hartree): -362.674966
Free energy at 298.15 K (Hartree): -362.714746
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1538.8164753581
Atomization energy at 298.15 K (kcal/mol): -1547.5457530571
Atomization enthalpy at 298.15 K (kcal/mol): -1555.843304564
Atomization free energy at 298.15 K (kcal/mol): -1438.2041923341