Molecule SMILES: COC1(CCOC1)C=O
Rotational constants A, B, C (GHz): 2.05974, 1.53971, 1.18651
Dipole moment mu (Debye): 2.285
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1134.6058
Zero-point vibrational energy (Hartree): 0.157508
Internal energy at 0 K (Hartree): -460.157303
Internal energy at 298.15 K (Hartree): -460.147964
Enthalpy at 298.15 K (Hartree): -460.147019
Free energy at 298.15 K (Hartree): -460.192788
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1807.3539318361
Atomization energy at 298.15 K (kcal/mol): -1818.3798924751
Atomization enthalpy at 298.15 K (kcal/mol): -1829.0481729841
Atomization free energy at 298.15 K (kcal/mol): -1679.85414318