Molecule SMILES: OCCC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.4052, 0.86422, 0.84355
Dipole moment mu (Debye): 1.2665
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1442.7038
Zero-point vibrational energy (Hartree): 0.183666
Internal energy at 0 K (Hartree): -387.045643
Internal energy at 298.15 K (Hartree): -387.037227
Enthalpy at 298.15 K (Hartree): -387.036283
Free energy at 298.15 K (Hartree): -387.079133
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -2010.295362508
Atomization energy at 298.15 K (kcal/mol): -2023.6788744601
Atomization enthalpy at 298.15 K (kcal/mol): -2035.533774488
Atomization free energy at 298.15 K (kcal/mol): -1868.684778969