Molecule SMILES: O=C1C2CC2C=C1C#N
Rotational constants A, B, C (GHz): 3.28369, 1.40349, 1.06875
Dipole moment mu (Debye): 6.6022
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1069.2611
Zero-point vibrational energy (Hartree): 0.102267
Internal energy at 0 K (Hartree): -399.582629
Internal energy at 298.15 K (Hartree): -399.575492
Enthalpy at 298.15 K (Hartree): -399.574548
Free energy at 298.15 K (Hartree): -399.614385
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1572.1735987801
Atomization energy at 298.15 K (kcal/mol): -1580.1391980261
Atomization enthalpy at 298.15 K (kcal/mol): -1587.843126019
Atomization free energy at 298.15 K (kcal/mol): -1475.9651739181