Molecule SMILES: COC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.19044, 1.8957, 1.31016
Dipole moment mu (Debye): 1.5602
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1001.6533
Zero-point vibrational energy (Hartree): 0.125664
Internal energy at 0 K (Hartree): -383.704926
Internal energy at 298.15 K (Hartree): -383.69529
Enthalpy at 298.15 K (Hartree): -383.694346
Free energy at 298.15 K (Hartree): -383.740101
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1564.3498165681
Atomization energy at 298.15 K (kcal/mol): -1572.5237488021
Atomization enthalpy at 298.15 K (kcal/mol): -1581.414296314
Atomization free energy at 298.15 K (kcal/mol): -1459.4096039711