Molecule SMILES: CC1C=CCC1CC#C
Rotational constants A, B, C (GHz): 3.08476, 1.07931, 0.86442
Dipole moment mu (Debye): 0.6962
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1374.7075
Zero-point vibrational energy (Hartree): 0.182056
Internal energy at 0 K (Hartree): -349.937244
Internal energy at 298.15 K (Hartree): -349.928012
Enthalpy at 298.15 K (Hartree): -349.927068
Free energy at 298.15 K (Hartree): -349.97126
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -2078.9498671801
Atomization energy at 298.15 K (kcal/mol): -2091.8219592971
Atomization enthalpy at 298.15 K (kcal/mol): -2103.676859325
Atomization free energy at 298.15 K (kcal/mol): -1937.925377047