Molecule SMILES: C(C1CO1)C1=NCCO1
Rotational constants A, B, C (GHz): 4.93102, 0.86629, 0.79388
Dipole moment mu (Debye): 2.2235
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1452.7046
Zero-point vibrational energy (Hartree): 0.148153
Internal energy at 0 K (Hartree): -439.078762
Internal energy at 298.15 K (Hartree): -439.070283
Enthalpy at 298.15 K (Hartree): -439.069339
Free energy at 298.15 K (Hartree): -439.113603
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1746.140428886
Atomization energy at 298.15 K (kcal/mol): -1756.817494521
Atomization enthalpy at 298.15 K (kcal/mol): -1766.893406534
Atomization free energy at 298.15 K (kcal/mol): -1624.869922073