Molecule SMILES: OC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 3.73788, 1.6006, 1.56261
Dipole moment mu (Debye): 3.879
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 877.899
Zero-point vibrational energy (Hartree): 0.119126
Internal energy at 0 K (Hartree): -362.683109
Internal energy at 298.15 K (Hartree): -362.675619
Enthalpy at 298.15 K (Hartree): -362.674675
Free energy at 298.15 K (Hartree): -362.714916
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1538.7311341341
Atomization energy at 298.15 K (kcal/mol): -1547.363147938
Atomization enthalpy at 298.15 K (kcal/mol): -1555.660699445
Atomization free energy at 298.15 K (kcal/mol): -1438.3108688641