Molecule SMILES: N#CC1COCC1C#N
Rotational constants A, B, C (GHz): 2.11242, 1.68606, 1.02134
Dipole moment mu (Debye): 5.2898
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1107.3332
Zero-point vibrational energy (Hartree): 0.114268
Internal energy at 0 K (Hartree): -416.830038
Internal energy at 298.15 K (Hartree): -416.821987
Enthalpy at 298.15 K (Hartree): -416.821043
Free energy at 298.15 K (Hartree): -416.86417
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1578.478181703
Atomization energy at 298.15 K (kcal/mol): -1586.758162958
Atomization enthalpy at 298.15 K (kcal/mol): -1595.055086956
Atomization free energy at 298.15 K (kcal/mol): -1476.76713042