Molecule SMILES: ON=C1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.47507, 1.23905, 1.05034
Dipole moment mu (Debye): 1.2499
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1162.1254
Zero-point vibrational energy (Hartree): 0.149421
Internal energy at 0 K (Hartree): -401.917374
Internal energy at 298.15 K (Hartree): -401.909712
Enthalpy at 298.15 K (Hartree): -401.908768
Free energy at 298.15 K (Hartree): -401.949392
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1781.543859157
Atomization energy at 298.15 K (kcal/mol): -1792.734227154
Atomization enthalpy at 298.15 K (kcal/mol): -1802.810139167
Atomization free energy at 298.15 K (kcal/mol): -1658.757918109