Molecule SMILES: CC12NC3C(NC13)C2O
Rotational constants A, B, C (GHz): 2.26899, 2.18286, 1.55152
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 930.4576
Zero-point vibrational energy (Hartree): 0.161735
Internal energy at 0 K (Hartree): -419.148045
Internal energy at 298.15 K (Hartree): -419.140642
Enthalpy at 298.15 K (Hartree): -419.139698
Free energy at 298.15 K (Hartree): -419.179303
Heat capacity at 298.15 K (cal/mol K): 30.509
Atomization energy at 0 K (kcal/mol): -1777.345196438
Atomization energy at 298.15 K (kcal/mol): -1789.5860145011
Atomization enthalpy at 298.15 K (kcal/mol): -1800.254922519
Atomization free energy at 298.15 K (kcal/mol): -1647.088760745