Molecule SMILES: N#CCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.22654, 1.00168, 0.95172
Dipole moment mu (Debye): 4.2164
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.307
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 1284.2753
Zero-point vibrational energy (Hartree): 0.174062
Internal energy at 0 K (Hartree): -366.023661
Internal energy at 298.15 K (Hartree): -366.015984
Enthalpy at 298.15 K (Hartree): -366.01504
Free energy at 298.15 K (Hartree): -366.056203
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1984.573141089
Atomization energy at 298.15 K (kcal/mol): -1997.5318294481
Atomization enthalpy at 298.15 K (kcal/mol): -2008.793733471
Atomization free energy at 298.15 K (kcal/mol): -1849.001076657