Molecule SMILES: COC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 3.06665, 1.51743, 1.15349
Dipole moment mu (Debye): 1.492
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1066.2938
Zero-point vibrational energy (Hartree): 0.127246
Internal energy at 0 K (Hartree): -383.740214
Internal energy at 298.15 K (Hartree): -383.730833
Enthalpy at 298.15 K (Hartree): -383.729889
Free energy at 298.15 K (Hartree): -383.775237
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1586.49335416
Atomization energy at 298.15 K (kcal/mol): -1594.827301189
Atomization enthalpy at 298.15 K (kcal/mol): -1603.717848701
Atomization free energy at 298.15 K (kcal/mol): -1481.457760195