Molecule SMILES: CC(=Nc1cnco1)N
Rotational constants A, B, C (GHz): 4.75641, 1.04048, 0.85866
Dipole moment mu (Debye): 4.9406
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1285.7804
Zero-point vibrational energy (Hartree): 0.125035
Internal energy at 0 K (Hartree): -434.113142
Internal energy at 298.15 K (Hartree): -434.104726
Enthalpy at 298.15 K (Hartree): -434.103781
Free energy at 298.15 K (Hartree): -434.146931
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1607.181698381
Atomization energy at 298.15 K (kcal/mol): -1616.1205640861
Atomization enthalpy at 298.15 K (kcal/mol): -1625.00985658
Atomization free energy at 298.15 K (kcal/mol): -1498.261823706