Molecule SMILES: N#CC(C1CC1)C1CN1
Rotational constants A, B, C (GHz): 1.95331, 1.44928, 0.88974
Dipole moment mu (Debye): 3.2353
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1308.1916
Zero-point vibrational energy (Hartree): 0.159749
Internal energy at 0 K (Hartree): -382.038772
Internal energy at 298.15 K (Hartree): -382.029803
Enthalpy at 298.15 K (Hartree): -382.028859
Free energy at 298.15 K (Hartree): -382.073336
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1845.451258244
Atomization energy at 298.15 K (kcal/mol): -1856.7100247221
Atomization enthalpy at 298.15 K (kcal/mol): -1867.37893274
Atomization free energy at 298.15 K (kcal/mol): -1717.525390977