Molecule SMILES: Cn1cnc2c1[nH]nn2
Rotational constants A, B, C (GHz): 3.52593, 1.70826, 1.1592
Dipole moment mu (Debye): 7.7632
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 976.2398
Zero-point vibrational energy (Hartree): 0.104103
Internal energy at 0 K (Hartree): -429.039459
Internal energy at 298.15 K (Hartree): -429.032414
Enthalpy at 298.15 K (Hartree): -429.031469
Free energy at 298.15 K (Hartree): -429.07113
Heat capacity at 298.15 K (cal/mol K): 25.988
Atomization energy at 0 K (kcal/mol): -1400.412462809
Atomization energy at 298.15 K (kcal/mol): -1408.433910356
Atomization enthalpy at 298.15 K (kcal/mol): -1416.13721084
Atomization free energy at 298.15 K (kcal/mol): -1303.174295678