Molecule SMILES: OCCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.83687, 1.0677, 1.05777
Dipole moment mu (Debye): 0.7585
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1172.5928
Zero-point vibrational energy (Hartree): 0.166623
Internal energy at 0 K (Hartree): -364.969603
Internal energy at 298.15 K (Hartree): -364.961828
Enthalpy at 298.15 K (Hartree): -364.960884
Free energy at 298.15 K (Hartree): -365.002434
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1717.8234577521
Atomization energy at 298.15 K (kcal/mol): -1729.8308424671
Atomization enthalpy at 298.15 K (kcal/mol): -1740.500377994
Atomization free energy at 298.15 K (kcal/mol): -1591.3038381541