Molecule SMILES: CN=C1N(C)CC11CO1
Rotational constants A, B, C (GHz): 2.45913, 1.40243, 0.96907
Dipole moment mu (Debye): 3.4476
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1254.0525
Zero-point vibrational energy (Hartree): 0.157373
Internal energy at 0 K (Hartree): -419.161895
Internal energy at 298.15 K (Hartree): -419.152173
Enthalpy at 298.15 K (Hartree): -419.151229
Free energy at 298.15 K (Hartree): -419.197512
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1786.036196088
Atomization energy at 298.15 K (kcal/mol): -1796.82182078
Atomization enthalpy at 298.15 K (kcal/mol): -1807.490728798
Atomization free energy at 298.15 K (kcal/mol): -1658.515072126