Molecule SMILES: CC1CC(C)(CC#C)C1
Rotational constants A, B, C (GHz): 3.18831, 0.93537, 0.86716
Dipole moment mu (Debye): 0.705
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1475.8446
Zero-point vibrational energy (Hartree): 0.203384
Internal energy at 0 K (Hartree): -351.124817
Internal energy at 298.15 K (Hartree): -351.114639
Enthalpy at 298.15 K (Hartree): -351.113695
Free energy at 298.15 K (Hartree): -351.159674
Heat capacity at 298.15 K (cal/mol K): 39.02
Atomization energy at 0 K (kcal/mol): -2196.3109929231
Atomization energy at 298.15 K (kcal/mol): -2210.3665670141
Atomization enthalpy at 298.15 K (kcal/mol): -2223.407459052
Atomization free energy at 298.15 K (kcal/mol): -2042.4432760871