Molecule SMILES: CCC1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.46583, 1.3474, 1.17395
Dipole moment mu (Debye): 1.7736
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1185.6533
Zero-point vibrational energy (Hartree): 0.183243
Internal energy at 0 K (Hartree): -387.083209
Internal energy at 298.15 K (Hartree): -387.074401
Enthalpy at 298.15 K (Hartree): -387.073457
Free energy at 298.15 K (Hartree): -387.116631
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -2033.8683656021
Atomization energy at 298.15 K (kcal/mol): -2047.0058940261
Atomization enthalpy at 298.15 K (kcal/mol): -2058.860794054
Atomization free energy at 298.15 K (kcal/mol): -1892.2151114511