Molecule SMILES: CC1NC11C2NC2C1C
Rotational constants A, B, C (GHz): 2.48751, 1.43482, 1.21908
Dipole moment mu (Debye): 1.2563
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1154.3798
Zero-point vibrational energy (Hartree): 0.182503
Internal energy at 0 K (Hartree): -383.201811
Internal energy at 298.15 K (Hartree): -383.192916
Enthalpy at 298.15 K (Hartree): -383.191972
Free energy at 298.15 K (Hartree): -383.23506
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -1947.417078181
Atomization energy at 298.15 K (kcal/mol): -1960.4993858131
Atomization enthalpy at 298.15 K (kcal/mol): -1972.354285841
Atomization free energy at 298.15 K (kcal/mol): -1805.295074807