Molecule SMILES: CC1(C=CCOCO1)C
Rotational constants A, B, C (GHz): 2.64507, 1.38935, 1.17064
Dipole moment mu (Debye): 2.0442
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1167.656
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -424.226334
Internal energy at 298.15 K (Hartree): -424.217301
Enthalpy at 298.15 K (Hartree): -424.216357
Free energy at 298.15 K (Hartree): -424.259753
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1987.0047384641
Atomization energy at 298.15 K (kcal/mol): -2000.000449854
Atomization enthalpy at 298.15 K (kcal/mol): -2011.855349882
Atomization free energy at 298.15 K (kcal/mol): -1845.093578114