Molecule SMILES: C1CC1OCC=O
Rotational constants A, B, C (GHz): 10.83209, 1.1221, 1.08498
Dipole moment mu (Debye): 2.7776
Isotropic polarizability alpha (Bohr^3): 58.49
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1053.735
Zero-point vibrational energy (Hartree): 0.122454
Internal energy at 0 K (Hartree): -345.630398
Internal energy at 298.15 K (Hartree): -345.622739
Enthalpy at 298.15 K (Hartree): -345.621795
Free energy at 298.15 K (Hartree): -345.663361
Heat capacity at 298.15 K (cal/mol K): 26.008
Atomization energy at 0 K (kcal/mol): -1421.430876764
Atomization energy at 298.15 K (kcal/mol): -1429.956214038
Atomization enthalpy at 298.15 K (kcal/mol): -1438.254393054
Atomization free energy at 298.15 K (kcal/mol): -1324.2297326641