Molecule SMILES: CCC1C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.58342, 1.41083, 1.13022
Dipole moment mu (Debye): 1.0629
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1182.0863
Zero-point vibrational energy (Hartree): 0.182344
Internal energy at 0 K (Hartree): -387.057585
Internal energy at 298.15 K (Hartree): -387.048935
Enthalpy at 298.15 K (Hartree): -387.04799
Free energy at 298.15 K (Hartree): -387.090587
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -2017.7890749861
Atomization energy at 298.15 K (kcal/mol): -2031.0257498321
Atomization enthalpy at 298.15 K (kcal/mol): -2042.880022351
Atomization free energy at 298.15 K (kcal/mol): -1875.8722670551