Molecule SMILES: O=C1C=CCC1CC#N
Rotational constants A, B, C (GHz): 3.49513, 1.17602, 0.91787
Dipole moment mu (Debye): 6.9691
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1213.9122
Zero-point vibrational energy (Hartree): 0.124965
Internal energy at 0 K (Hartree): -400.799133
Internal energy at 298.15 K (Hartree): -400.791006
Enthalpy at 298.15 K (Hartree): -400.790061
Free energy at 298.15 K (Hartree): -400.832802
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1707.689187402
Atomization energy at 298.15 K (kcal/mol): -1716.8106582261
Atomization enthalpy at 298.15 K (kcal/mol): -1725.69995072
Atomization free energy at 298.15 K (kcal/mol): -1599.3102254851