Molecule SMILES: C1CC1C2=CCOC2
Rotational constants A, B, C (GHz): 5.33807, 1.30736, 1.16183
Dipole moment mu (Debye): 1.9344
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1061.5592
Zero-point vibrational energy (Hartree): 0.154746
Internal energy at 0 K (Hartree): -347.792436
Internal energy at 298.15 K (Hartree): -347.784885
Enthalpy at 298.15 K (Hartree): -347.78394
Free energy at 298.15 K (Hartree): -347.825035
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1755.5963620071
Atomization energy at 298.15 K (kcal/mol): -1766.856383503
Atomization enthalpy at 298.15 K (kcal/mol): -1776.932295516
Atomization free energy at 298.15 K (kcal/mol): -1635.9247481261