Molecule SMILES: N#CC12NC1CC1CC21
Rotational constants A, B, C (GHz): 3.261, 1.429, 1.23955
Dipole moment mu (Debye): 3.4151
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1035.309
Zero-point vibrational energy (Hartree): 0.138677
Internal energy at 0 K (Hartree): -380.855344
Internal energy at 298.15 K (Hartree): -380.848257
Enthalpy at 298.15 K (Hartree): -380.847313
Free energy at 298.15 K (Hartree): -380.886696
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1730.691157306
Atomization energy at 298.15 K (kcal/mol): -1741.353790234
Atomization enthalpy at 298.15 K (kcal/mol): -1750.836706242
Atomization free energy at 298.15 K (kcal/mol): -1614.120692903