Molecule SMILES: C1C=CCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.32857, 2.13636, 1.53294
Dipole moment mu (Debye): 1.2888
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 943.7211
Zero-point vibrational energy (Hartree): 0.162197
Internal energy at 0 K (Hartree): -385.903586
Internal energy at 298.15 K (Hartree): -385.896604
Enthalpy at 298.15 K (Hartree): -385.89566
Free energy at 298.15 K (Hartree): -385.934632
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1921.4959364091
Atomization energy at 298.15 K (kcal/mol): -1934.0021907791
Atomization enthalpy at 298.15 K (kcal/mol): -1944.671098797
Atomization free energy at 298.15 K (kcal/mol): -1791.7226826461