Molecule SMILES: OC1C2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 5.2176, 1.21886, 1.18846
Dipole moment mu (Debye): 1.9639
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1041.893
Zero-point vibrational energy (Hartree): 0.137007
Internal energy at 0 K (Hartree): -421.730101
Internal energy at 298.15 K (Hartree): -421.723529
Enthalpy at 298.15 K (Hartree): -421.722585
Free energy at 298.15 K (Hartree): -421.760723
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1676.2993046951
Atomization energy at 298.15 K (kcal/mol): -1687.285104758
Atomization enthalpy at 298.15 K (kcal/mol): -1696.768020766
Atomization free energy at 298.15 K (kcal/mol): -1559.3749252161