Molecule SMILES: C(N=C1CCO1)C1CN1
Rotational constants A, B, C (GHz): 3.81218, 0.98689, 0.8703
Dipole moment mu (Debye): 2.6787
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1373.6464
Zero-point vibrational energy (Hartree): 0.16046
Internal energy at 0 K (Hartree): -419.1685
Internal energy at 298.15 K (Hartree): -419.159935
Enthalpy at 298.15 K (Hartree): -419.158991
Free energy at 298.15 K (Hartree): -419.202725
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1790.180893033
Atomization energy at 298.15 K (kcal/mol): -1801.6925456381
Atomization enthalpy at 298.15 K (kcal/mol): -1812.361453656
Atomization free energy at 298.15 K (kcal/mol): -1661.786276543