Molecule SMILES: CCCC1(CC1)C#CC
Rotational constants A, B, C (GHz): 1.79046, 1.028, 0.7149
Dipole moment mu (Debye): 0.1739
Isotropic polarizability alpha (Bohr^3): 96.12
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1712.5617
Zero-point vibrational energy (Hartree): 0.203429
Internal energy at 0 K (Hartree): -351.131895
Internal energy at 298.15 K (Hartree): -351.120782
Enthalpy at 298.15 K (Hartree): -351.119837
Free energy at 298.15 K (Hartree): -351.170352
Heat capacity at 298.15 K (cal/mol K): 39.39
Atomization energy at 0 K (kcal/mol): -2200.752501625
Atomization energy at 298.15 K (kcal/mol): -2214.2213548011
Atomization enthalpy at 298.15 K (kcal/mol): -2227.26161933
Atomization free energy at 298.15 K (kcal/mol): -2049.143817189