Molecule SMILES: CC1(CCC1)OCC#C
Rotational constants A, B, C (GHz): 2.81774, 1.14727, 1.01446
Dipole moment mu (Debye): 0.9644
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1283.8295
Zero-point vibrational energy (Hartree): 0.180003
Internal energy at 0 K (Hartree): -387.03679
Internal energy at 298.15 K (Hartree): -387.027113
Enthalpy at 298.15 K (Hartree): -387.026169
Free energy at 298.15 K (Hartree): -387.071618
Heat capacity at 298.15 K (cal/mol K): 36.69
Atomization energy at 0 K (kcal/mol): -2004.740025331
Atomization energy at 298.15 K (kcal/mol): -2017.3322484341
Atomization enthalpy at 298.15 K (kcal/mol): -2029.187148462
Atomization free energy at 298.15 K (kcal/mol): -1863.9690488341