Molecule SMILES: C1OC2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 4.21443, 1.55837, 1.46066
Dipole moment mu (Debye): 2.1509
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 910.9685
Zero-point vibrational energy (Hartree): 0.138367
Internal energy at 0 K (Hartree): -421.738061
Internal energy at 298.15 K (Hartree): -421.732029
Enthalpy at 298.15 K (Hartree): -421.731085
Free energy at 298.15 K (Hartree): -421.768392
Heat capacity at 298.15 K (cal/mol K): 25.189
Atomization energy at 0 K (kcal/mol): -1681.2942763351
Atomization energy at 298.15 K (kcal/mol): -1692.6189312581
Atomization enthalpy at 298.15 K (kcal/mol): -1702.101847266
Atomization free energy at 298.15 K (kcal/mol): -1564.187291737