Molecule SMILES: OCCC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.9378, 0.89239, 0.79998
Dipole moment mu (Debye): 1.2367
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1472.7289
Zero-point vibrational energy (Hartree): 0.18345
Internal energy at 0 K (Hartree): -387.078684
Internal energy at 298.15 K (Hartree): -387.069915
Enthalpy at 298.15 K (Hartree): -387.068971
Free energy at 298.15 K (Hartree): -387.112603
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -2031.0288873771
Atomization energy at 298.15 K (kcal/mol): -2044.1908886521
Atomization enthalpy at 298.15 K (kcal/mol): -2056.04578868
Atomization free energy at 298.15 K (kcal/mol): -1889.687505199