Molecule SMILES: OCC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.28031, 1.56786, 1.30059
Dipole moment mu (Debye): 1.4043
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 963.6647
Zero-point vibrational energy (Hartree): 0.155136
Internal energy at 0 K (Hartree): -347.792019
Internal energy at 298.15 K (Hartree): -347.784653
Enthalpy at 298.15 K (Hartree): -347.783709
Free energy at 298.15 K (Hartree): -347.823559
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1755.334690754
Atomization energy at 298.15 K (kcal/mol): -1766.7108014151
Atomization enthalpy at 298.15 K (kcal/mol): -1776.787340937
Atomization free energy at 298.15 K (kcal/mol): -1634.998544842