Molecule SMILES: CC1CC=CCC1C#C
Rotational constants A, B, C (GHz): 1.95241, 1.66879, 1.24211
Dipole moment mu (Debye): 0.5705
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1147.8127
Zero-point vibrational energy (Hartree): 0.182701
Internal energy at 0 K (Hartree): -349.945391
Internal energy at 298.15 K (Hartree): -349.936451
Enthalpy at 298.15 K (Hartree): -349.935507
Free energy at 298.15 K (Hartree): -349.97852
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -2084.062183003
Atomization energy at 298.15 K (kcal/mol): -2097.1175077481
Atomization enthalpy at 298.15 K (kcal/mol): -2108.972407776
Atomization free energy at 298.15 K (kcal/mol): -1942.4810923871