Molecule SMILES: N#CC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.63715, 1.53779, 1.21412
Dipole moment mu (Debye): 5.0694
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 997.0116
Zero-point vibrational energy (Hartree): 0.130765
Internal energy at 0 K (Hartree): -342.749426
Internal energy at 298.15 K (Hartree): -342.741879
Enthalpy at 298.15 K (Hartree): -342.740934
Free energy at 298.15 K (Hartree): -342.781802
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1568.074709992
Atomization energy at 298.15 K (kcal/mol): -1577.559508527
Atomization enthalpy at 298.15 K (kcal/mol): -1586.44942853
Atomization free energy at 298.15 K (kcal/mol): -1461.2739332101