Molecule SMILES: COCC(C)(O)C#C
Rotational constants A, B, C (GHz): 3.62081, 1.22614, 1.13453
Dipole moment mu (Debye): 2.5076
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1137.5313
Zero-point vibrational energy (Hartree): 0.149812
Internal energy at 0 K (Hartree): -384.891978
Internal energy at 298.15 K (Hartree): -384.882278
Enthalpy at 298.15 K (Hartree): -384.881333
Free energy at 298.15 K (Hartree): -384.926066
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -1681.3840101221
Atomization energy at 298.15 K (kcal/mol): -1691.294887268
Atomization enthalpy at 298.15 K (kcal/mol): -1701.370799281
Atomization free energy at 298.15 K (kcal/mol): -1562.3907334701