Molecule SMILES: COCC1OCC1O
Rotational constants A, B, C (GHz): 4.0028, 1.20541, 1.01001
Dipole moment mu (Debye): 2.8324
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1184.2658
Zero-point vibrational energy (Hartree): 0.151801
Internal energy at 0 K (Hartree): -422.031971
Internal energy at 298.15 K (Hartree): -422.022925
Enthalpy at 298.15 K (Hartree): -422.02198
Free energy at 298.15 K (Hartree): -422.066753
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1632.5550247961
Atomization energy at 298.15 K (kcal/mol): -1642.875665319
Atomization enthalpy at 298.15 K (kcal/mol): -1652.951577332
Atomization free energy at 298.15 K (kcal/mol): -1513.741215718