Molecule SMILES: N#CCC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.62989, 1.02125, 0.95562
Dipole moment mu (Debye): 4.1215
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1290.6054
Zero-point vibrational energy (Hartree): 0.173214
Internal energy at 0 K (Hartree): -366.03211
Internal energy at 298.15 K (Hartree): -366.023892
Enthalpy at 298.15 K (Hartree): -366.022948
Free energy at 298.15 K (Hartree): -366.065342
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1989.87496463
Atomization energy at 298.15 K (kcal/mol): -2002.49417062
Atomization enthalpy at 298.15 K (kcal/mol): -2013.756074643
Atomization free energy at 298.15 K (kcal/mol): -1854.735881408