Molecule SMILES: CNC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.05863, 1.36102, 1.20865
Dipole moment mu (Debye): 2.6389
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1081.1587
Zero-point vibrational energy (Hartree): 0.136722
Internal energy at 0 K (Hartree): -417.939967
Internal energy at 298.15 K (Hartree): -417.932109
Enthalpy at 298.15 K (Hartree): -417.931165
Free energy at 298.15 K (Hartree): -417.97262
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1647.11699865
Atomization energy at 298.15 K (kcal/mol): -1657.2951946301
Atomization enthalpy at 298.15 K (kcal/mol): -1666.778110638
Atomization free energy at 298.15 K (kcal/mol): -1531.106899784