Molecule SMILES: N#CCC1CCC11CC1
Rotational constants A, B, C (GHz): 3.32621, 1.00619, 0.85133
Dipole moment mu (Debye): 4.1033
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1378.8568
Zero-point vibrational energy (Hartree): 0.171102
Internal energy at 0 K (Hartree): -366.006983
Internal energy at 298.15 K (Hartree): -365.99812
Enthalpy at 298.15 K (Hartree): -365.997176
Free energy at 298.15 K (Hartree): -366.041276
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1974.107545987
Atomization energy at 298.15 K (kcal/mol): -1986.322008672
Atomization enthalpy at 298.15 K (kcal/mol): -1997.583912695
Atomization free energy at 298.15 K (kcal/mol): -1839.634249814