Molecule SMILES: ON=C1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.3783, 1.66927, 1.62797
Dipole moment mu (Debye): 0.9564
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 838.0004
Zero-point vibrational energy (Hartree): 0.119647
Internal energy at 0 K (Hartree): -362.575851
Internal energy at 298.15 K (Hartree): -362.569323
Enthalpy at 298.15 K (Hartree): -362.568379
Free energy at 298.15 K (Hartree): -362.60637
Heat capacity at 298.15 K (cal/mol K): 25.909
Atomization energy at 0 K (kcal/mol): -1471.425773812
Atomization energy at 298.15 K (kcal/mol): -1480.661451274
Atomization enthalpy at 298.15 K (kcal/mol): -1488.959002781
Atomization free energy at 298.15 K (kcal/mol): -1370.19727695