Molecule SMILES: CC(C)C1CCC1C#C
Rotational constants A, B, C (GHz): 2.09004, 1.34124, 0.97769
Dipole moment mu (Debye): 0.6001
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1338.3209
Zero-point vibrational energy (Hartree): 0.204068
Internal energy at 0 K (Hartree): -351.122349
Internal energy at 298.15 K (Hartree): -351.112209
Enthalpy at 298.15 K (Hartree): -351.111264
Free energy at 298.15 K (Hartree): -351.157143
Heat capacity at 298.15 K (cal/mol K): 38.527
Atomization energy at 0 K (kcal/mol): -2194.762300711
Atomization energy at 298.15 K (kcal/mol): -2208.8417201441
Atomization enthalpy at 298.15 K (kcal/mol): -2221.881984673
Atomization free energy at 298.15 K (kcal/mol): -2040.8550508081