Molecule SMILES: CC(O)C1OC(C)C=C1
Rotational constants A, B, C (GHz): 2.98617, 1.12201, 0.91866
Dipole moment mu (Debye): 0.8846
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1346.0657
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -424.236764
Internal energy at 298.15 K (Hartree): -424.227117
Enthalpy at 298.15 K (Hartree): -424.226172
Free energy at 298.15 K (Hartree): -424.271359
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -1993.5496573341
Atomization energy at 298.15 K (kcal/mol): -2006.160078198
Atomization enthalpy at 298.15 K (kcal/mol): -2018.014350717
Atomization free energy at 298.15 K (kcal/mol): -1852.376447568