Molecule SMILES: C1OC2CC1C=C2
Rotational constants A, B, C (GHz): 4.15397, 3.54108, 3.15692
Dipole moment mu (Debye): 1.4993
Isotropic polarizability alpha (Bohr^3): 59.96
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 547.0879
Zero-point vibrational energy (Hartree): 0.128515
Internal energy at 0 K (Hartree): -308.512721
Internal energy at 298.15 K (Hartree): -308.507733
Enthalpy at 298.15 K (Hartree): -308.506789
Free energy at 298.15 K (Hartree): -308.541082
Heat capacity at 298.15 K (cal/mol K): 20.832
Atomization energy at 0 K (kcal/mol): -1484.263352934
Atomization energy at 298.15 K (kcal/mol): -1494.465394256
Atomization enthalpy at 298.15 K (kcal/mol): -1502.763573272
Atomization free energy at 298.15 K (kcal/mol): -1384.430436088