Molecule SMILES: N#CC1NCC1C1CC1
Rotational constants A, B, C (GHz): 2.20188, 1.47199, 0.96456
Dipole moment mu (Debye): 4.4461
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1233.5896
Zero-point vibrational energy (Hartree): 0.160551
Internal energy at 0 K (Hartree): -382.042799
Internal energy at 298.15 K (Hartree): -382.034214
Enthalpy at 298.15 K (Hartree): -382.03327
Free energy at 298.15 K (Hartree): -382.076692
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1847.978236987
Atomization energy at 298.15 K (kcal/mol): -1859.477966921
Atomization enthalpy at 298.15 K (kcal/mol): -1870.146874939
Atomization free energy at 298.15 K (kcal/mol): -1719.631311181