Molecule SMILES: OCC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.23242, 1.62911, 1.38139
Dipole moment mu (Debye): 1.3515
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 932.6105
Zero-point vibrational energy (Hartree): 0.154712
Internal energy at 0 K (Hartree): -347.795505
Internal energy at 298.15 K (Hartree): -347.78808
Enthalpy at 298.15 K (Hartree): -347.787136
Free energy at 298.15 K (Hartree): -347.827054
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1757.522187128
Atomization energy at 298.15 K (kcal/mol): -1768.861274758
Atomization enthalpy at 298.15 K (kcal/mol): -1778.93781428
Atomization free energy at 298.15 K (kcal/mol): -1637.191688797