Molecule SMILES: CC(C)C#CC1CC1
Rotational constants A, B, C (GHz): 5.26682, 0.82001, 0.75947
Dipole moment mu (Debye): 0.195
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1577.3943
Zero-point vibrational energy (Hartree): 0.175788
Internal energy at 0 K (Hartree): -311.839978
Internal energy at 298.15 K (Hartree): -311.830524
Enthalpy at 298.15 K (Hartree): -311.82958
Free energy at 298.15 K (Hartree): -311.875566
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1921.762627734
Atomization energy at 298.15 K (kcal/mol): -1933.6062326001
Atomization enthalpy at 298.15 K (kcal/mol): -1944.868764132
Atomization free energy at 298.15 K (kcal/mol): -1790.851700154