Molecule SMILES: OC1CC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.41981, 1.5891, 1.20415
Dipole moment mu (Debye): 5.3856
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1055.6535
Zero-point vibrational energy (Hartree): 0.136421
Internal energy at 0 K (Hartree): -458.982805
Internal energy at 298.15 K (Hartree): -458.974575
Enthalpy at 298.15 K (Hartree): -458.973631
Free energy at 298.15 K (Hartree): -459.016211
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1698.197486268
Atomization energy at 298.15 K (kcal/mol): -1708.1422489001
Atomization enthalpy at 298.15 K (kcal/mol): -1717.6251649081
Atomization free energy at 298.15 K (kcal/mol): -1582.7640681731