Molecule SMILES: OC1C2CC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.56688, 1.80291, 1.35526
Dipole moment mu (Debye): 2.349
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 990.8513
Zero-point vibrational energy (Hartree): 0.160365
Internal energy at 0 K (Hartree): -423.022284
Internal energy at 298.15 K (Hartree): -423.014521
Enthalpy at 298.15 K (Hartree): -423.013577
Free energy at 298.15 K (Hartree): -423.053734
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1859.3041469281
Atomization energy at 298.15 K (kcal/mol): -1871.3196892601
Atomization enthalpy at 298.15 K (kcal/mol): -1881.988597278
Atomization free energy at 298.15 K (kcal/mol): -1729.528383129