Molecule SMILES: CC(CO)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.22253, 1.18113, 1.0373
Dipole moment mu (Debye): 1.1756
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1269.8842
Zero-point vibrational energy (Hartree): 0.155511
Internal energy at 0 K (Hartree): -422.963405
Internal energy at 298.15 K (Hartree): -422.953214
Enthalpy at 298.15 K (Hartree): -422.95227
Free energy at 298.15 K (Hartree): -422.998546
Heat capacity at 298.15 K (cal/mol K): 37.03
Atomization energy at 0 K (kcal/mol): -1822.3570445171
Atomization energy at 298.15 K (kcal/mol): -1832.848994997
Atomization enthalpy at 298.15 K (kcal/mol): -1843.517903015
Atomization free energy at 298.15 K (kcal/mol): -1694.897416437