Molecule SMILES: OC1(CCOC1)C=O
Rotational constants A, B, C (GHz): 4.05822, 1.49944, 1.45229
Dipole moment mu (Debye): 1.4655
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 908.8094
Zero-point vibrational energy (Hartree): 0.13016
Internal energy at 0 K (Hartree): -420.887735
Internal energy at 298.15 K (Hartree): -420.880179
Enthalpy at 298.15 K (Hartree): -420.879235
Free energy at 298.15 K (Hartree): -420.920217
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1542.3882565861
Atomization energy at 298.15 K (kcal/mol): -1551.866780031
Atomization enthalpy at 298.15 K (kcal/mol): -1560.757327543
Atomization free energy at 298.15 K (kcal/mol): -1435.50213858