Molecule SMILES: CCOC1COC1=O
Rotational constants A, B, C (GHz): 4.14597, 1.28113, 1.04926
Dipole moment mu (Debye): 3.3893
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1118.8784
Zero-point vibrational energy (Hartree): 0.129403
Internal energy at 0 K (Hartree): -420.889412
Internal energy at 298.15 K (Hartree): -420.88124
Enthalpy at 298.15 K (Hartree): -420.880296
Free energy at 298.15 K (Hartree): -420.92293
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1543.4405891791
Atomization energy at 298.15 K (kcal/mol): -1552.5325670801
Atomization enthalpy at 298.15 K (kcal/mol): -1561.423114592
Atomization free energy at 298.15 K (kcal/mol): -1437.204570497