Molecule SMILES: CCC12OC3C=CC1C23
Rotational constants A, B, C (GHz): 3.4572, 1.38176, 1.32131
Dipole moment mu (Debye): 1.3643
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1063.1697
Zero-point vibrational energy (Hartree): 0.159666
Internal energy at 0 K (Hartree): -385.853563
Internal energy at 298.15 K (Hartree): -385.845915
Enthalpy at 298.15 K (Hartree): -385.844971
Free energy at 298.15 K (Hartree): -385.885679
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1890.1060537021
Atomization energy at 298.15 K (kcal/mol): -1902.194387078
Atomization enthalpy at 298.15 K (kcal/mol): -1912.863295096
Atomization free energy at 298.15 K (kcal/mol): -1761.004234569