Molecule SMILES: N#CC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.07983, 1.70759, 1.17841
Dipole moment mu (Debye): 4.0101
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1124.8236
Zero-point vibrational energy (Hartree): 0.172838
Internal energy at 0 K (Hartree): -366.033989
Internal energy at 298.15 K (Hartree): -366.02566
Enthalpy at 298.15 K (Hartree): -366.024716
Free energy at 298.15 K (Hartree): -366.067776
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1991.054054041
Atomization energy at 298.15 K (kcal/mol): -2003.6036065321
Atomization enthalpy at 298.15 K (kcal/mol): -2014.865510555
Atomization free energy at 298.15 K (kcal/mol): -1856.263238314