Molecule SMILES: CC1OC(C)C(CO)=C1
Rotational constants A, B, C (GHz): 2.29462, 1.24921, 0.89719
Dipole moment mu (Debye): 2.2506
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1363.1876
Zero-point vibrational energy (Hartree): 0.180629
Internal energy at 0 K (Hartree): -424.235138
Internal energy at 298.15 K (Hartree): -424.225178
Enthalpy at 298.15 K (Hartree): -424.224234
Free energy at 298.15 K (Hartree): -424.270193
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -1992.5293277001
Atomization energy at 298.15 K (kcal/mol): -2004.9433382471
Atomization enthalpy at 298.15 K (kcal/mol): -2016.798238275
Atomization free energy at 298.15 K (kcal/mol): -1851.644772074