Molecule SMILES: CC1OC(CO)C(C)=C1
Rotational constants A, B, C (GHz): 1.84907, 1.56484, 0.95465
Dipole moment mu (Debye): 2.7465
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1302.4306
Zero-point vibrational energy (Hartree): 0.181268
Internal energy at 0 K (Hartree): -424.240604
Internal energy at 298.15 K (Hartree): -424.230881
Enthalpy at 298.15 K (Hartree): -424.229937
Free energy at 298.15 K (Hartree): -424.275373
Heat capacity at 298.15 K (cal/mol K): 35.954
Atomization energy at 0 K (kcal/mol): -1995.9592918941
Atomization energy at 298.15 K (kcal/mol): -2008.5220220741
Atomization enthalpy at 298.15 K (kcal/mol): -2020.376922102
Atomization free energy at 298.15 K (kcal/mol): -1854.895268694