Molecule SMILES: O=CC12NC3CC1NC23
Rotational constants A, B, C (GHz): 3.16943, 1.65505, 1.40987
Dipole moment mu (Debye): 3.5824
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 943.8608
Zero-point vibrational energy (Hartree): 0.138224
Internal energy at 0 K (Hartree): -417.944625
Internal energy at 298.15 K (Hartree): -417.937784
Enthalpy at 298.15 K (Hartree): -417.936839
Free energy at 298.15 K (Hartree): -417.976082
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1650.039935572
Atomization energy at 298.15 K (kcal/mol): -1660.8563082051
Atomization enthalpy at 298.15 K (kcal/mol): -1670.338596704
Atomization free energy at 298.15 K (kcal/mol): -1533.2793359421