Molecule SMILES: CN1C2C3NC3(CO)C12
Rotational constants A, B, C (GHz): 2.92666, 1.42194, 1.16805
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1099.3151
Zero-point vibrational energy (Hartree): 0.160075
Internal energy at 0 K (Hartree): -419.115879
Internal energy at 298.15 K (Hartree): -419.107707
Enthalpy at 298.15 K (Hartree): -419.106762
Free energy at 298.15 K (Hartree): -419.148466
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1757.160741944
Atomization energy at 298.15 K (kcal/mol): -1768.919005586
Atomization enthalpy at 298.15 K (kcal/mol): -1779.587286095
Atomization free energy at 298.15 K (kcal/mol): -1627.738265712