Molecule SMILES: N=C1OC2CC2N2CC12
Rotational constants A, B, C (GHz): 2.8412, 1.85354, 1.31305
Dipole moment mu (Debye): 2.6648
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 964.4289
Zero-point vibrational energy (Hartree): 0.138004
Internal energy at 0 K (Hartree): -417.96517
Internal energy at 298.15 K (Hartree): -417.958189
Enthalpy at 298.15 K (Hartree): -417.957245
Free energy at 298.15 K (Hartree): -417.996565
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1662.932107977
Atomization energy at 298.15 K (kcal/mol): -1673.66062935
Atomization enthalpy at 298.15 K (kcal/mol): -1683.143545358
Atomization free energy at 298.15 K (kcal/mol): -1546.132602789