Molecule SMILES: CC1OC1C(O)CC=O
Rotational constants A, B, C (GHz): 3.65988, 0.78426, 0.7371
Dipole moment mu (Debye): 2.6889
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1570.778
Zero-point vibrational energy (Hartree): 0.155309
Internal energy at 0 K (Hartree): -460.147106
Internal energy at 298.15 K (Hartree): -460.136859
Enthalpy at 298.15 K (Hartree): -460.135915
Free energy at 298.15 K (Hartree): -460.183583
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -1800.9552225631
Atomization energy at 298.15 K (kcal/mol): -1811.4114050301
Atomization enthalpy at 298.15 K (kcal/mol): -1822.0803130481
Atomization free energy at 298.15 K (kcal/mol): -1674.0779228351