Molecule SMILES: C1CC(O1)C1=NCCO1
Rotational constants A, B, C (GHz): 4.2319, 1.0899, 0.96714
Dipole moment mu (Debye): 1.2203
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1252.0276
Zero-point vibrational energy (Hartree): 0.149277
Internal energy at 0 K (Hartree): -439.07752
Internal energy at 298.15 K (Hartree): -439.069351
Enthalpy at 298.15 K (Hartree): -439.068407
Free energy at 298.15 K (Hartree): -439.111969
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1745.361062708
Atomization energy at 298.15 K (kcal/mol): -1756.232656133
Atomization enthalpy at 298.15 K (kcal/mol): -1766.308568146
Atomization free energy at 298.15 K (kcal/mol): -1623.844572367