Molecule SMILES: CC(C)C1CC1CC#C
Rotational constants A, B, C (GHz): 2.36166, 1.08772, 0.81837
Dipole moment mu (Debye): 0.5812
Isotropic polarizability alpha (Bohr^3): 91.69
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1487.3694
Zero-point vibrational energy (Hartree): 0.203382
Internal energy at 0 K (Hartree): -351.117798
Internal energy at 298.15 K (Hartree): -351.107311
Enthalpy at 298.15 K (Hartree): -351.106367
Free energy at 298.15 K (Hartree): -351.153304
Heat capacity at 298.15 K (cal/mol K): 39.467
Atomization energy at 0 K (kcal/mol): -2191.906507252
Atomization energy at 298.15 K (kcal/mol): -2205.7681810621
Atomization enthalpy at 298.15 K (kcal/mol): -2218.8090731
Atomization free energy at 298.15 K (kcal/mol): -2038.4460437571