Molecule SMILES: N#CC1CC1NC1CC1
Rotational constants A, B, C (GHz): 3.0152, 0.99742, 0.87088
Dipole moment mu (Debye): 3.9142
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1380.9893
Zero-point vibrational energy (Hartree): 0.159476
Internal energy at 0 K (Hartree): -382.039943
Internal energy at 298.15 K (Hartree): -382.031009
Enthalpy at 298.15 K (Hartree): -382.030065
Free energy at 298.15 K (Hartree): -382.07464
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1846.186071283
Atomization energy at 298.15 K (kcal/mol): -1857.466800576
Atomization enthalpy at 298.15 K (kcal/mol): -1868.135708594
Atomization free energy at 298.15 K (kcal/mol): -1718.343662713