Molecule SMILES: CN1CC23NC(C2O)C13
Rotational constants A, B, C (GHz): 3.65202, 1.26511, 1.18816
Dipole moment mu (Debye): 3.0099
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1116.0269
Zero-point vibrational energy (Hartree): 0.159345
Internal energy at 0 K (Hartree): -419.034518
Internal energy at 298.15 K (Hartree): -419.026783
Enthalpy at 298.15 K (Hartree): -419.025839
Free energy at 298.15 K (Hartree): -419.066258
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1706.105982195
Atomization energy at 298.15 K (kcal/mol): -1718.1384672701
Atomization enthalpy at 298.15 K (kcal/mol): -1728.807375288
Atomization free energy at 298.15 K (kcal/mol): -1576.15200584