Molecule SMILES: CC1=CCOC12CC2
Rotational constants A, B, C (GHz): 2.79058, 2.39771, 1.46493
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 896.7257
Zero-point vibrational energy (Hartree): 0.15324
Internal energy at 0 K (Hartree): -347.799717
Internal energy at 298.15 K (Hartree): -347.791996
Enthalpy at 298.15 K (Hartree): -347.791052
Free energy at 298.15 K (Hartree): -347.831665
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1760.165255036
Atomization energy at 298.15 K (kcal/mol): -1771.318600002
Atomization enthalpy at 298.15 K (kcal/mol): -1781.395139524
Atomization free energy at 298.15 K (kcal/mol): -1640.085132796