Molecule SMILES: C1CC2=C(C1)C1OC1C2
Rotational constants A, B, C (GHz): 3.59531, 1.42442, 1.12157
Dipole moment mu (Debye): 1.8553
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1105.3399
Zero-point vibrational energy (Hartree): 0.161967
Internal energy at 0 K (Hartree): -385.895098
Internal energy at 298.15 K (Hartree): -385.887947
Enthalpy at 298.15 K (Hartree): -385.887003
Free energy at 298.15 K (Hartree): -385.926646
Heat capacity at 298.15 K (cal/mol K): 28.695
Atomization energy at 0 K (kcal/mol): -1916.1696400171
Atomization energy at 298.15 K (kcal/mol): -1928.5698453661
Atomization enthalpy at 298.15 K (kcal/mol): -1939.238753384
Atomization free energy at 298.15 K (kcal/mol): -1786.7113957721