Molecule SMILES: CCNC1=NC(C)CO1
Rotational constants A, B, C (GHz): 4.70577, 0.81663, 0.74675
Dipole moment mu (Debye): 1.5383
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1618.7838
Zero-point vibrational energy (Hartree): 0.183194
Internal energy at 0 K (Hartree): -420.438417
Internal energy at 298.15 K (Hartree): -420.428615
Enthalpy at 298.15 K (Hartree): -420.427671
Free energy at 298.15 K (Hartree): -420.474442
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1959.213619872
Atomization energy at 298.15 K (kcal/mol): -1971.726149332
Atomization enthalpy at 298.15 K (kcal/mol): -1983.58104936
Atomization free energy at 298.15 K (kcal/mol): -1818.57755781