Molecule SMILES: N#CC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.54202, 0.834, 0.82241
Dipole moment mu (Debye): 3.727
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1445.3352
Zero-point vibrational energy (Hartree): 0.160007
Internal energy at 0 K (Hartree): -382.042606
Internal energy at 298.15 K (Hartree): -382.034112
Enthalpy at 298.15 K (Hartree): -382.033168
Free energy at 298.15 K (Hartree): -382.076542
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1847.85712775
Atomization energy at 298.15 K (kcal/mol): -1859.413961003
Atomization enthalpy at 298.15 K (kcal/mol): -1870.082869021
Atomization free energy at 298.15 K (kcal/mol): -1719.5371848311