Molecule SMILES: CCOC1CCOC1=O
Rotational constants A, B, C (GHz): 2.71688, 1.16609, 0.95468
Dipole moment mu (Debye): 3.3797
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1303.501
Zero-point vibrational energy (Hartree): 0.159167
Internal energy at 0 K (Hartree): -460.202164
Internal energy at 298.15 K (Hartree): -460.193135
Enthalpy at 298.15 K (Hartree): -460.192191
Free energy at 298.15 K (Hartree): -460.236814
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1835.5046130851
Atomization energy at 298.15 K (kcal/mol): -1846.725101514
Atomization enthalpy at 298.15 K (kcal/mol): -1857.394009532
Atomization free energy at 298.15 K (kcal/mol): -1707.4808544141