Molecule SMILES: CCC1(CC(C)C1)C#C
Rotational constants A, B, C (GHz): 2.39496, 1.15489, 0.93205
Dipole moment mu (Debye): 0.6042
Isotropic polarizability alpha (Bohr^3): 92.15
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1406.8162
Zero-point vibrational energy (Hartree): 0.20349
Internal energy at 0 K (Hartree): -351.125064
Internal energy at 298.15 K (Hartree): -351.114768
Enthalpy at 298.15 K (Hartree): -351.113824
Free energy at 298.15 K (Hartree): -351.160018
Heat capacity at 298.15 K (cal/mol K): 39.131
Atomization energy at 0 K (kcal/mol): -2196.4659876461
Atomization energy at 298.15 K (kcal/mol): -2210.4475156751
Atomization enthalpy at 298.15 K (kcal/mol): -2223.488407713
Atomization free energy at 298.15 K (kcal/mol): -2042.659139183