Molecule SMILES: CC(COC=O)C1CO1
Rotational constants A, B, C (GHz): 3.35487, 0.76477, 0.68009
Dipole moment mu (Debye): 3.9963
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1641.3364
Zero-point vibrational energy (Hartree): 0.156796
Internal energy at 0 K (Hartree): -460.161765
Internal energy at 298.15 K (Hartree): -460.151952
Enthalpy at 298.15 K (Hartree): -460.151008
Free energy at 298.15 K (Hartree): -460.198037
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1810.1538769941
Atomization energy at 298.15 K (kcal/mol): -1820.882398367
Atomization enthalpy at 298.15 K (kcal/mol): -1831.551306385
Atomization free energy at 298.15 K (kcal/mol): -1683.1479379211