Molecule SMILES: OCCC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.39651, 0.97875, 0.80945
Dipole moment mu (Debye): 2.6316
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1398.9115
Zero-point vibrational energy (Hartree): 0.148335
Internal energy at 0 K (Hartree): -439.107734
Internal energy at 298.15 K (Hartree): -439.098952
Enthalpy at 298.15 K (Hartree): -439.098008
Free energy at 298.15 K (Hartree): -439.141948
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1764.3206196341
Atomization energy at 298.15 K (kcal/mol): -1774.8075500421
Atomization enthalpy at 298.15 K (kcal/mol): -1784.883462055
Atomization free energy at 298.15 K (kcal/mol): -1642.656664678