Molecule SMILES: CC1OC1(C=O)C#C
Rotational constants A, B, C (GHz): 3.11773, 1.76625, 1.31716
Dipole moment mu (Debye): 3.0283
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 931.7524
Zero-point vibrational energy (Hartree): 0.102982
Internal energy at 0 K (Hartree): -382.490509
Internal energy at 298.15 K (Hartree): -382.482192
Enthalpy at 298.15 K (Hartree): -382.481247
Free energy at 298.15 K (Hartree): -382.523055
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1430.143839229
Atomization energy at 298.15 K (kcal/mol): -1437.368350346
Atomization enthalpy at 298.15 K (kcal/mol): -1445.072278339
Atomization free energy at 298.15 K (kcal/mol): -1336.924867243