Molecule SMILES: CC1OC1(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.93335, 1.43327, 1.09197
Dipole moment mu (Debye): 3.438
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1223.6826
Zero-point vibrational energy (Hartree): 0.155412
Internal energy at 0 K (Hartree): -460.161328
Internal energy at 298.15 K (Hartree): -460.151029
Enthalpy at 298.15 K (Hartree): -460.150085
Free energy at 298.15 K (Hartree): -460.197078
Heat capacity at 298.15 K (cal/mol K): 36.45
Atomization energy at 0 K (kcal/mol): -1809.8796555611
Atomization energy at 298.15 K (kcal/mol): -1820.30320756
Atomization enthalpy at 298.15 K (kcal/mol): -1830.972115578
Atomization free energy at 298.15 K (kcal/mol): -1682.54615679