Molecule SMILES: CCN1CC1C#CC#C
Rotational constants A, B, C (GHz): 3.47777, 0.73814, 0.64119
Dipole moment mu (Debye): 0.8257
Isotropic polarizability alpha (Bohr^3): 98.27
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1738.8386
Zero-point vibrational energy (Hartree): 0.145149
Internal energy at 0 K (Hartree): -364.729775
Internal energy at 298.15 K (Hartree): -364.720118
Enthalpy at 298.15 K (Hartree): -364.719173
Free energy at 298.15 K (Hartree): -364.764834
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -1800.499651029
Atomization energy at 298.15 K (kcal/mol): -1810.4387660801
Atomization enthalpy at 298.15 K (kcal/mol): -1820.514050584
Atomization free energy at 298.15 K (kcal/mol): -1679.877988522