Molecule SMILES: N#CC12NC1CC21CC1
Rotational constants A, B, C (GHz): 2.35872, 1.7118, 1.20626
Dipole moment mu (Debye): 3.3609
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1052.2395
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -380.822541
Internal energy at 298.15 K (Hartree): -380.814786
Enthalpy at 298.15 K (Hartree): -380.813842
Free energy at 298.15 K (Hartree): -380.854771
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1710.106979579
Atomization energy at 298.15 K (kcal/mol): -1720.3504364951
Atomization enthalpy at 298.15 K (kcal/mol): -1729.833352503
Atomization free energy at 298.15 K (kcal/mol): -1594.087468078