Molecule SMILES: N#CC12CC(C1)N2
Rotational constants A, B, C (GHz): 6.33166, 2.08679, 2.0783
Dipole moment mu (Debye): 4.3149
Isotropic polarizability alpha (Bohr^3): 59.37
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 656.4934
Zero-point vibrational energy (Hartree): 0.103987
Internal energy at 0 K (Hartree): -303.437471
Internal energy at 298.15 K (Hartree): -303.431903
Enthalpy at 298.15 K (Hartree): -303.430958
Free energy at 298.15 K (Hartree): -303.466758
Heat capacity at 298.15 K (cal/mol K): 21.287
Atomization energy at 0 K (kcal/mol): -1276.510810759
Atomization energy at 298.15 K (kcal/mol): -1284.571163864
Atomization enthalpy at 298.15 K (kcal/mol): -1291.682723361
Atomization free energy at 298.15 K (kcal/mol): -1190.269738853