Molecule SMILES: CC(C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.9766, 1.48409, 1.17304
Dipole moment mu (Debye): 0.7433
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1110.2566
Zero-point vibrational energy (Hartree): 0.17488
Internal energy at 0 K (Hartree): -311.834
Internal energy at 298.15 K (Hartree): -311.824778
Enthalpy at 298.15 K (Hartree): -311.823834
Free energy at 298.15 K (Hartree): -311.867522
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -1918.011378932
Atomization energy at 298.15 K (kcal/mol): -1930.000565886
Atomization enthalpy at 298.15 K (kcal/mol): -1941.263097418
Atomization free energy at 298.15 K (kcal/mol): -1785.8040177581