Molecule SMILES: CN1CC1CC#CC#C
Rotational constants A, B, C (GHz): 4.26621, 0.68616, 0.6308
Dipole moment mu (Debye): 1.4912
Isotropic polarizability alpha (Bohr^3): 94.51
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1760.0078
Zero-point vibrational energy (Hartree): 0.145211
Internal energy at 0 K (Hartree): -364.723158
Internal energy at 298.15 K (Hartree): -364.713511
Enthalpy at 298.15 K (Hartree): -364.712567
Free energy at 298.15 K (Hartree): -364.758421
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1796.347423976
Atomization energy at 298.15 K (kcal/mol): -1806.292814117
Atomization enthalpy at 298.15 K (kcal/mol): -1816.36872613
Atomization free energy at 298.15 K (kcal/mol): -1675.853773305