Molecule SMILES: COCC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.34565, 1.1514, 0.99933
Dipole moment mu (Debye): 2.2227
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1275.6827
Zero-point vibrational energy (Hartree): 0.130786
Internal energy at 0 K (Hartree): -458.912095
Internal energy at 298.15 K (Hartree): -458.901711
Enthalpy at 298.15 K (Hartree): -458.900767
Free energy at 298.15 K (Hartree): -458.948016
Heat capacity at 298.15 K (cal/mol K): 36.136
Atomization energy at 0 K (kcal/mol): -1653.8263248781
Atomization energy at 298.15 K (kcal/mol): -1662.419433124
Atomization enthalpy at 298.15 K (kcal/mol): -1671.902349132
Atomization free energy at 298.15 K (kcal/mol): -1539.971091918