Molecule SMILES: CC1CCC=C1CC#C
Rotational constants A, B, C (GHz): 2.77047, 1.16372, 0.93476
Dipole moment mu (Debye): 0.6782
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1329.6403
Zero-point vibrational energy (Hartree): 0.1818
Internal energy at 0 K (Hartree): -349.941976
Internal energy at 298.15 K (Hartree): -349.932557
Enthalpy at 298.15 K (Hartree): -349.931613
Free energy at 298.15 K (Hartree): -349.97637
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -2081.9192397681
Atomization energy at 298.15 K (kcal/mol): -2094.6739877021
Atomization enthalpy at 298.15 K (kcal/mol): -2106.52888773
Atomization free energy at 298.15 K (kcal/mol): -1941.131948037