Molecule SMILES: CC(=O)C1(C)OC1C#C
Rotational constants A, B, C (GHz): 2.17697, 1.46606, 1.12813
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1147.4827
Zero-point vibrational energy (Hartree): 0.130926
Internal energy at 0 K (Hartree): -421.794113
Internal energy at 298.15 K (Hartree): -421.784273
Enthalpy at 298.15 K (Hartree): -421.783328
Free energy at 298.15 K (Hartree): -421.828895
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1716.467410803
Atomization energy at 298.15 K (kcal/mol): -1725.402511454
Atomization enthalpy at 298.15 K (kcal/mol): -1734.884799953
Atomization free energy at 298.15 K (kcal/mol): -1602.1534687641