Molecule SMILES: CC1CC(CC#C)C1C
Rotational constants A, B, C (GHz): 3.3143, 0.90533, 0.78107
Dipole moment mu (Debye): 0.8918
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1545.3053
Zero-point vibrational energy (Hartree): 0.203978
Internal energy at 0 K (Hartree): -351.120716
Internal energy at 298.15 K (Hartree): -351.110529
Enthalpy at 298.15 K (Hartree): -351.109584
Free energy at 298.15 K (Hartree): -351.155818
Heat capacity at 298.15 K (cal/mol K): 38.621
Atomization energy at 0 K (kcal/mol): -2193.7375785141
Atomization energy at 298.15 K (kcal/mol): -2207.7875050241
Atomization enthalpy at 298.15 K (kcal/mol): -2220.827769553
Atomization free energy at 298.15 K (kcal/mol): -2040.0236013831