Molecule SMILES: CC1(C)OCC(O)C=C1
Rotational constants A, B, C (GHz): 2.85934, 1.25491, 1.20637
Dipole moment mu (Debye): 2.0111
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1172.9461
Zero-point vibrational energy (Hartree): 0.18192
Internal energy at 0 K (Hartree): -424.237091
Internal energy at 298.15 K (Hartree): -424.227939
Enthalpy at 298.15 K (Hartree): -424.226995
Free energy at 298.15 K (Hartree): -424.270364
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -1993.7548527771
Atomization energy at 298.15 K (kcal/mol): -2006.675890596
Atomization enthalpy at 298.15 K (kcal/mol): -2018.530790624
Atomization free energy at 298.15 K (kcal/mol): -1851.752076113