Molecule SMILES: OCC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.555, 1.71632, 1.17442
Dipole moment mu (Debye): 1.9938
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 968.7111
Zero-point vibrational energy (Hartree): 0.119474
Internal energy at 0 K (Hartree): -399.817547
Internal energy at 298.15 K (Hartree): -399.810025
Enthalpy at 298.15 K (Hartree): -399.80908
Free energy at 298.15 K (Hartree): -399.849646
Heat capacity at 298.15 K (cal/mol K): 27.224
Atomization energy at 0 K (kcal/mol): -1486.4163363131
Atomization energy at 298.15 K (kcal/mol): -1495.02764232
Atomization enthalpy at 298.15 K (kcal/mol): -1503.324566318
Atomization free energy at 298.15 K (kcal/mol): -1385.9232799991