Molecule SMILES: CCN=C1NC(C)CO1
Rotational constants A, B, C (GHz): 3.66516, 0.89248, 0.84612
Dipole moment mu (Debye): 3.4274
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1507.6883
Zero-point vibrational energy (Hartree): 0.183074
Internal energy at 0 K (Hartree): -420.434777
Internal energy at 298.15 K (Hartree): -420.425167
Enthalpy at 298.15 K (Hartree): -420.424223
Free energy at 298.15 K (Hartree): -420.470416
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -1956.929487112
Atomization energy at 298.15 K (kcal/mol): -1969.5624983
Atomization enthalpy at 298.15 K (kcal/mol): -1981.417398328
Atomization free energy at 298.15 K (kcal/mol): -1816.051206576