Molecule SMILES: CCC#CC(C)C1CC1
Rotational constants A, B, C (GHz): 2.71712, 0.76068, 0.6186
Dipole moment mu (Debye): 0.1702
Isotropic polarizability alpha (Bohr^3): 95.81
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1899.0952
Zero-point vibrational energy (Hartree): 0.203991
Internal energy at 0 K (Hartree): -351.12656
Internal energy at 298.15 K (Hartree): -351.11567
Enthalpy at 298.15 K (Hartree): -351.114725
Free energy at 298.15 K (Hartree): -351.164677
Heat capacity at 298.15 K (cal/mol K): 38.934
Atomization energy at 0 K (kcal/mol): -2197.40474111
Atomization energy at 298.15 K (kcal/mol): -2211.0135287931
Atomization enthalpy at 298.15 K (kcal/mol): -2224.053793322
Atomization free energy at 298.15 K (kcal/mol): -2045.582703614