Molecule SMILES: c1c2c(co1)COCC2
Rotational constants A, B, C (GHz): 3.55922, 1.48332, 1.08616
Dipole moment mu (Debye): 0.8728
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1066.8882
Zero-point vibrational energy (Hartree): 0.139302
Internal energy at 0 K (Hartree): -421.85618
Internal energy at 298.15 K (Hartree): -421.849329
Enthalpy at 298.15 K (Hartree): -421.848385
Free energy at 298.15 K (Hartree): -421.88746
Heat capacity at 298.15 K (cal/mol K): 27.258
Atomization energy at 0 K (kcal/mol): -1755.4150119061
Atomization energy at 298.15 K (kcal/mol): -1766.225736958
Atomization enthalpy at 298.15 K (kcal/mol): -1775.7086529661
Atomization free energy at 298.15 K (kcal/mol): -1638.903533349