Molecule SMILES: N=C1OC2C3CN3CC12
Rotational constants A, B, C (GHz): 3.22123, 1.58791, 1.42122
Dipole moment mu (Debye): 1.748
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 952.9237
Zero-point vibrational energy (Hartree): 0.138882
Internal energy at 0 K (Hartree): -417.981541
Internal energy at 298.15 K (Hartree): -417.974785
Enthalpy at 298.15 K (Hartree): -417.973841
Free energy at 298.15 K (Hartree): -418.01283
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1673.205057816
Atomization energy at 298.15 K (kcal/mol): -1684.074768714
Atomization enthalpy at 298.15 K (kcal/mol): -1693.557684722
Atomization free energy at 298.15 K (kcal/mol): -1556.339036674