Molecule SMILES: N#CC12NCC1N1CC21
Rotational constants A, B, C (GHz): 3.01866, 1.61209, 1.31532
Dipole moment mu (Debye): 3.0757
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 973.2012
Zero-point vibrational energy (Hartree): 0.126044
Internal energy at 0 K (Hartree): -396.849139
Internal energy at 298.15 K (Hartree): -396.842071
Enthalpy at 298.15 K (Hartree): -396.841127
Free energy at 298.15 K (Hartree): -396.880481
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1578.193292617
Atomization energy at 298.15 K (kcal/mol): -1587.978667963
Atomization enthalpy at 298.15 K (kcal/mol): -1596.868587966
Atomization free energy at 298.15 K (kcal/mol): -1467.993927091