Molecule SMILES: CC1(CO)CC(=O)O1
Rotational constants A, B, C (GHz): 3.74368, 1.48823, 1.33236
Dipole moment mu (Debye): 3.0538
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 955.8903
Zero-point vibrational energy (Hartree): 0.129275
Internal energy at 0 K (Hartree): -420.909234
Internal energy at 298.15 K (Hartree): -420.901275
Enthalpy at 298.15 K (Hartree): -420.900331
Free energy at 298.15 K (Hartree): -420.94155
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1555.8790725771
Atomization energy at 298.15 K (kcal/mol): -1565.104709895
Atomization enthalpy at 298.15 K (kcal/mol): -1573.995257407
Atomization free energy at 298.15 K (kcal/mol): -1448.888788077