Molecule SMILES: O=CC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 1.99287, 1.69077, 1.20338
Dipole moment mu (Debye): 3.4766
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1075.2194
Zero-point vibrational energy (Hartree): 0.123945
Internal energy at 0 K (Hartree): -400.77847
Internal energy at 298.15 K (Hartree): -400.770052
Enthalpy at 298.15 K (Hartree): -400.769108
Free energy at 298.15 K (Hartree): -400.81228
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1694.7229689351
Atomization energy at 298.15 K (kcal/mol): -1703.6618346401
Atomization enthalpy at 298.15 K (kcal/mol): -1712.551754643
Atomization free energy at 298.15 K (kcal/mol): -1586.4324857871