Molecule SMILES: COC1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.36776, 1.34443, 1.31725
Dipole moment mu (Debye): 0.7682
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1052.0084
Zero-point vibrational energy (Hartree): 0.150658
Internal energy at 0 K (Hartree): -347.748211
Internal energy at 298.15 K (Hartree): -347.739084
Enthalpy at 298.15 K (Hartree): -347.738139
Free energy at 298.15 K (Hartree): -347.78152
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1727.8447764821
Atomization energy at 298.15 K (kcal/mol): -1738.115843794
Atomization enthalpy at 298.15 K (kcal/mol): -1748.191755807
Atomization free energy at 298.15 K (kcal/mol): -1608.618693991