Molecule SMILES: CC1OC(CO)C=C1C
Rotational constants A, B, C (GHz): 2.92032, 1.12177, 0.90969
Dipole moment mu (Debye): 3.0779
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1353.4052
Zero-point vibrational energy (Hartree): 0.181294
Internal energy at 0 K (Hartree): -424.24067
Internal energy at 298.15 K (Hartree): -424.230961
Enthalpy at 298.15 K (Hartree): -424.230017
Free energy at 298.15 K (Hartree): -424.275415
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -1996.0007074881
Atomization energy at 298.15 K (kcal/mol): -2008.572222794
Atomization enthalpy at 298.15 K (kcal/mol): -2020.427122822
Atomization free energy at 298.15 K (kcal/mol): -1854.921624072