Molecule SMILES: O=CC1(CO1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.18307, 1.27301, 0.98851
Dipole moment mu (Debye): 3.181
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1124.6259
Zero-point vibrational energy (Hartree): 0.084878
Internal energy at 0 K (Hartree): -456.512577
Internal energy at 298.15 K (Hartree): -456.503793
Enthalpy at 298.15 K (Hartree): -456.502849
Free energy at 298.15 K (Hartree): -456.54683
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1403.8104240441
Atomization energy at 298.15 K (kcal/mol): -1409.853335714
Atomization enthalpy at 298.15 K (kcal/mol): -1416.9642677021
Atomization free energy at 298.15 K (kcal/mol): -1315.650429616