Molecule SMILES: OCCC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 5.21774, 0.74191, 0.6853
Dipole moment mu (Debye): 3.8721
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1608.0574
Zero-point vibrational energy (Hartree): 0.147884
Internal energy at 0 K (Hartree): -439.105182
Internal energy at 298.15 K (Hartree): -439.096229
Enthalpy at 298.15 K (Hartree): -439.095284
Free energy at 298.15 K (Hartree): -439.140013
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1762.7192166661
Atomization energy at 298.15 K (kcal/mol): -1773.098843035
Atomization enthalpy at 298.15 K (kcal/mol): -1783.174127539
Atomization free energy at 298.15 K (kcal/mol): -1641.442434763