Molecule SMILES: CN1C2C3NC2(CO)C13
Rotational constants A, B, C (GHz): 2.1856, 1.93241, 1.18937
Dipole moment mu (Debye): 2.0098
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1063.249
Zero-point vibrational energy (Hartree): 0.15905
Internal energy at 0 K (Hartree): -419.071908
Internal energy at 298.15 K (Hartree): -419.063709
Enthalpy at 298.15 K (Hartree): -419.062765
Free energy at 298.15 K (Hartree): -419.104536
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1729.568543705
Atomization energy at 298.15 K (kcal/mol): -1741.3098646041
Atomization enthalpy at 298.15 K (kcal/mol): -1751.978772622
Atomization free energy at 298.15 K (kcal/mol): -1600.171795342