Molecule SMILES: CCC#CC(C)C
Rotational constants A, B, C (GHz): 6.00945, 1.06449, 0.95212
Dipole moment mu (Debye): 0.088
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1289.1717
Zero-point vibrational energy (Hartree): 0.169677
Internal energy at 0 K (Hartree): -273.773955
Internal energy at 298.15 K (Hartree): -273.764645
Enthalpy at 298.15 K (Hartree): -273.7637
Free energy at 298.15 K (Hartree): -273.809344
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1784.180651975
Atomization energy at 298.15 K (kcal/mol): -1795.225437884
Atomization enthalpy at 298.15 K (kcal/mol): -1805.894973411
Atomization free energy at 298.15 K (kcal/mol): -1662.271968509