Molecule SMILES: CC1OC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.33144, 1.7337, 1.12197
Dipole moment mu (Debye): 4.5883
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1087.4714
Zero-point vibrational energy (Hartree): 0.136013
Internal energy at 0 K (Hartree): -458.999636
Internal energy at 298.15 K (Hartree): -458.991475
Enthalpy at 298.15 K (Hartree): -458.99053
Free energy at 298.15 K (Hartree): -459.032831
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1708.7590902471
Atomization energy at 298.15 K (kcal/mol): -1718.747151
Atomization enthalpy at 298.15 K (kcal/mol): -1728.229439499
Atomization free energy at 298.15 K (kcal/mol): -1593.193267753