Molecule SMILES: CC(C)C1(CC1)CC#C
Rotational constants A, B, C (GHz): 2.64141, 1.04951, 0.97263
Dipole moment mu (Debye): 0.6855
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1387.2194
Zero-point vibrational energy (Hartree): 0.203145
Internal energy at 0 K (Hartree): -351.117649
Internal energy at 298.15 K (Hartree): -351.107174
Enthalpy at 298.15 K (Hartree): -351.10623
Free energy at 298.15 K (Hartree): -351.152793
Heat capacity at 298.15 K (cal/mol K): 39.828
Atomization energy at 0 K (kcal/mol): -2191.813008411
Atomization energy at 298.15 K (kcal/mol): -2205.6822123291
Atomization enthalpy at 298.15 K (kcal/mol): -2218.723104367
Atomization free energy at 298.15 K (kcal/mol): -2038.125386658