Molecule SMILES: CCOC(=O)C
Rotational constants A, B, C (GHz): 8.4155, 2.08732, 1.72634
Dipole moment mu (Debye): 1.9371
Isotropic polarizability alpha (Bohr^3): 50.66
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 719.0142
Zero-point vibrational energy (Hartree): 0.117704
Internal energy at 0 K (Hartree): -307.614861
Internal energy at 298.15 K (Hartree): -307.607387
Enthalpy at 298.15 K (Hartree): -307.606443
Free energy at 298.15 K (Hartree): -307.647075
Heat capacity at 298.15 K (cal/mol K): 24.457
Atomization energy at 0 K (kcal/mol): -1315.5293203791
Atomization energy at 298.15 K (kcal/mol): -1323.281566565
Atomization enthalpy at 298.15 K (kcal/mol): -1330.987377085
Atomization free energy at 298.15 K (kcal/mol): -1226.985290443