Molecule SMILES: OC1C2COCC=CC12
Rotational constants A, B, C (GHz): 2.31566, 1.75924, 1.44547
Dipole moment mu (Debye): 2.4228
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1002.0642
Zero-point vibrational energy (Hartree): 0.161415
Internal energy at 0 K (Hartree): -423.00432
Internal energy at 298.15 K (Hartree): -422.996668
Enthalpy at 298.15 K (Hartree): -422.995723
Free energy at 298.15 K (Hartree): -423.036274
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1848.0315752521
Atomization energy at 298.15 K (kcal/mol): -1860.116771083
Atomization enthalpy at 298.15 K (kcal/mol): -1870.785051592
Atomization free energy at 298.15 K (kcal/mol): -1718.572075989