Molecule SMILES: C1C=CCC2OC2C=C1
Rotational constants A, B, C (GHz): 2.24516, 1.97633, 1.36475
Dipole moment mu (Debye): 1.4718
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1006.4397
Zero-point vibrational energy (Hartree): 0.161187
Internal energy at 0 K (Hartree): -385.867729
Internal energy at 298.15 K (Hartree): -385.860164
Enthalpy at 298.15 K (Hartree): -385.85922
Free energy at 298.15 K (Hartree): -385.899448
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1898.995346196
Atomization energy at 298.15 K (kcal/mol): -1911.1357628191
Atomization enthalpy at 298.15 K (kcal/mol): -1921.804670837
Atomization free energy at 298.15 K (kcal/mol): -1769.6444059901