Molecule SMILES: CC(C=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.64248, 1.22385, 1.0005
Dipole moment mu (Debye): 2.1655
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1211.668
Zero-point vibrational energy (Hartree): 0.131584
Internal energy at 0 K (Hartree): -421.773707
Internal energy at 298.15 K (Hartree): -421.764073
Enthalpy at 298.15 K (Hartree): -421.763129
Free energy at 298.15 K (Hartree): -421.808793
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1703.6624621491
Atomization energy at 298.15 K (kcal/mol): -1712.726829654
Atomization enthalpy at 298.15 K (kcal/mol): -1722.209745662
Atomization free energy at 298.15 K (kcal/mol): -1589.539282846