Molecule SMILES: C1CC1OCCC=O
Rotational constants A, B, C (GHz): 8.31793, 0.71874, 0.70151
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1582.9228
Zero-point vibrational energy (Hartree): 0.151226
Internal energy at 0 K (Hartree): -384.920701
Internal energy at 298.15 K (Hartree): -384.911775
Enthalpy at 298.15 K (Hartree): -384.910831
Free energy at 298.15 K (Hartree): -384.955857
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1699.4079511291
Atomization energy at 298.15 K (kcal/mol): -1709.804520241
Atomization enthalpy at 298.15 K (kcal/mol): -1719.881059763
Atomization free energy at 298.15 K (kcal/mol): -1581.084854089