Molecule SMILES: CN1C2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 3.83212, 1.76784, 1.61171
Dipole moment mu (Debye): 1.6657
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 879.8199
Zero-point vibrational energy (Hartree): 0.150814
Internal energy at 0 K (Hartree): -401.904718
Internal energy at 298.15 K (Hartree): -401.898571
Enthalpy at 298.15 K (Hartree): -401.897627
Free energy at 298.15 K (Hartree): -401.934871
Heat capacity at 298.15 K (cal/mol K): 26.422
Atomization energy at 0 K (kcal/mol): -1773.602105253
Atomization energy at 298.15 K (kcal/mol): -1785.743149385
Atomization enthalpy at 298.15 K (kcal/mol): -1795.819061398
Atomization free energy at 298.15 K (kcal/mol): -1649.64585992