Molecule SMILES: CC1COC(C=O)C1=O
Rotational constants A, B, C (GHz): 2.41987, 1.42227, 1.17227
Dipole moment mu (Debye): 2.1595
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1110.9345
Zero-point vibrational energy (Hartree): 0.13413
Internal energy at 0 K (Hartree): -458.991445
Internal energy at 298.15 K (Hartree): -458.982714
Enthalpy at 298.15 K (Hartree): -458.981769
Free energy at 298.15 K (Hartree): -459.025411
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1703.6191640281
Atomization energy at 298.15 K (kcal/mol): -1713.2495446511
Atomization enthalpy at 298.15 K (kcal/mol): -1722.73183315
Atomization free energy at 298.15 K (kcal/mol): -1588.537150973