Molecule SMILES: CC1(O)COCC1C#C
Rotational constants A, B, C (GHz): 2.22641, 1.53152, 1.13676
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1136.5307
Zero-point vibrational energy (Hartree): 0.157593
Internal energy at 0 K (Hartree): -422.993592
Internal energy at 298.15 K (Hartree): -422.984393
Enthalpy at 298.15 K (Hartree): -422.983449
Free energy at 298.15 K (Hartree): -423.027582
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1841.2996587
Atomization energy at 298.15 K (kcal/mol): -1852.4140981081
Atomization enthalpy at 298.15 K (kcal/mol): -1863.083006126
Atomization free energy at 298.15 K (kcal/mol): -1713.117767761