Molecule SMILES: CC(O)C1(C)OCC1=O
Rotational constants A, B, C (GHz): 2.31374, 1.42067, 1.19067
Dipole moment mu (Debye): 2.2174
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1140.3167
Zero-point vibrational energy (Hartree): 0.155307
Internal energy at 0 K (Hartree): -460.160858
Internal energy at 298.15 K (Hartree): -460.150834
Enthalpy at 298.15 K (Hartree): -460.149889
Free energy at 298.15 K (Hartree): -460.195685
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -1809.5847263311
Atomization energy at 298.15 K (kcal/mol): -1820.180843305
Atomization enthalpy at 298.15 K (kcal/mol): -1830.849123814
Atomization free energy at 298.15 K (kcal/mol): -1681.6720367531