Molecule SMILES: CCOC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.43806, 1.16752, 0.93824
Dipole moment mu (Debye): 2.9144
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1321.5474
Zero-point vibrational energy (Hartree): 0.156112
Internal energy at 0 K (Hartree): -460.135598
Internal energy at 298.15 K (Hartree): -460.1259
Enthalpy at 298.15 K (Hartree): -460.124955
Free energy at 298.15 K (Hartree): -460.171119
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1793.7338489911
Atomization energy at 298.15 K (kcal/mol): -1804.534533899
Atomization enthalpy at 298.15 K (kcal/mol): -1815.202814408
Atomization free energy at 298.15 K (kcal/mol): -1666.256650659