Molecule SMILES: COC1(CC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.57709, 1.2539, 1.01178
Dipole moment mu (Debye): 2.8518
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1208.2628
Zero-point vibrational energy (Hartree): 0.131632
Internal energy at 0 K (Hartree): -421.784564
Internal energy at 298.15 K (Hartree): -421.775249
Enthalpy at 298.15 K (Hartree): -421.774305
Free energy at 298.15 K (Hartree): -421.819198
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1710.475327362
Atomization energy at 298.15 K (kcal/mol): -1719.739870238
Atomization enthalpy at 298.15 K (kcal/mol): -1729.2227862461
Atomization free energy at 298.15 K (kcal/mol): -1596.068513991