Molecule SMILES: CCC#CC1(CC1)CC
Rotational constants A, B, C (GHz): 2.44827, 0.84582, 0.70623
Dipole moment mu (Debye): 0.081
Isotropic polarizability alpha (Bohr^3): 96.73
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1753.3846
Zero-point vibrational energy (Hartree): 0.20385
Internal energy at 0 K (Hartree): -351.131322
Internal energy at 298.15 K (Hartree): -351.120425
Enthalpy at 298.15 K (Hartree): -351.119481
Free energy at 298.15 K (Hartree): -351.170133
Heat capacity at 298.15 K (cal/mol K): 39.214
Atomization energy at 0 K (kcal/mol): -2200.3929389681
Atomization energy at 298.15 K (kcal/mol): -2213.9973340881
Atomization enthalpy at 298.15 K (kcal/mol): -2227.038226126
Atomization free energy at 298.15 K (kcal/mol): -2049.0063927181