Molecule SMILES: N#CC12NCC1C1NC21
Rotational constants A, B, C (GHz): 2.96306, 1.62127, 1.31774
Dipole moment mu (Debye): 3.4708
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 973.2281
Zero-point vibrational energy (Hartree): 0.126153
Internal energy at 0 K (Hartree): -396.84951
Internal energy at 298.15 K (Hartree): -396.842409
Enthalpy at 298.15 K (Hartree): -396.841465
Free energy at 298.15 K (Hartree): -396.880919
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1578.426098456
Atomization energy at 298.15 K (kcal/mol): -1588.190766005
Atomization enthalpy at 298.15 K (kcal/mol): -1597.080686008
Atomization free energy at 298.15 K (kcal/mol): -1468.268776033