Molecule SMILES: CC1(O)COCC1=O
Rotational constants A, B, C (GHz): 2.65642, 2.27369, 1.66614
Dipole moment mu (Debye): 0.9175
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 828.8784
Zero-point vibrational energy (Hartree): 0.129171
Internal energy at 0 K (Hartree): -420.894488
Internal energy at 298.15 K (Hartree): -420.886661
Enthalpy at 298.15 K (Hartree): -420.885717
Free energy at 298.15 K (Hartree): -420.926363
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1546.6258248631
Atomization energy at 298.15 K (kcal/mol): -1555.934293369
Atomization enthalpy at 298.15 K (kcal/mol): -1564.824840881
Atomization free energy at 298.15 K (kcal/mol): -1439.358808894