Molecule SMILES: CC1OCC1(CO)C=O
Rotational constants A, B, C (GHz): 1.98068, 1.42023, 1.14144
Dipole moment mu (Debye): 2.4039
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1181.1241
Zero-point vibrational energy (Hartree): 0.156458
Internal energy at 0 K (Hartree): -460.143541
Internal energy at 298.15 K (Hartree): -460.133667
Enthalpy at 298.15 K (Hartree): -460.132723
Free energy at 298.15 K (Hartree): -460.178976
Heat capacity at 298.15 K (cal/mol K): 34.835
Atomization energy at 0 K (kcal/mol): -1798.7181529781
Atomization energy at 298.15 K (kcal/mol): -1809.4083963021
Atomization enthalpy at 298.15 K (kcal/mol): -1820.07730432
Atomization free energy at 298.15 K (kcal/mol): -1671.186988872