Molecule SMILES: N#CC1NC2CC12
Rotational constants A, B, C (GHz): 6.13587, 2.14964, 1.90991
Dipole moment mu (Debye): 4.9681
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 671.5037
Zero-point vibrational energy (Hartree): 0.103358
Internal energy at 0 K (Hartree): -303.45472
Internal energy at 298.15 K (Hartree): -303.448834
Enthalpy at 298.15 K (Hartree): -303.44789
Free energy at 298.15 K (Hartree): -303.484426
Heat capacity at 298.15 K (cal/mol K): 22.104
Atomization energy at 0 K (kcal/mol): -1287.3347135
Atomization energy at 298.15 K (kcal/mol): -1295.195518743
Atomization enthalpy at 298.15 K (kcal/mol): -1302.307705749
Atomization free energy at 298.15 K (kcal/mol): -1201.356567865