Molecule SMILES: OCC#CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.80534, 0.82757, 0.6974
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1581.1322
Zero-point vibrational energy (Hartree): 0.10905
Internal energy at 0 K (Hartree): -457.701519
Internal energy at 298.15 K (Hartree): -457.691998
Enthalpy at 298.15 K (Hartree): -457.691054
Free energy at 298.15 K (Hartree): -457.737974
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1522.0306096081
Atomization energy at 298.15 K (kcal/mol): -1529.388152633
Atomization enthalpy at 298.15 K (kcal/mol): -1537.685076631
Atomization free energy at 298.15 K (kcal/mol): -1421.8814282261