Molecule SMILES: CC#CC1OC1(C)C=O
Rotational constants A, B, C (GHz): 3.97285, 0.80194, 0.73839
Dipole moment mu (Debye): 4.0865
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1566.3205
Zero-point vibrational energy (Hartree): 0.131129
Internal energy at 0 K (Hartree): -421.79256
Internal energy at 298.15 K (Hartree): -421.782248
Enthalpy at 298.15 K (Hartree): -421.781304
Free energy at 298.15 K (Hartree): -421.829594
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -1715.4928893261
Atomization energy at 298.15 K (kcal/mol): -1724.131805729
Atomization enthalpy at 298.15 K (kcal/mol): -1733.614721737
Atomization free energy at 298.15 K (kcal/mol): -1602.592097555