Molecule SMILES: CC#CC(=O)C1COC1
Rotational constants A, B, C (GHz): 3.59655, 0.83972, 0.72192
Dipole moment mu (Debye): 4.3866
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1567.0658
Zero-point vibrational energy (Hartree): 0.133731
Internal energy at 0 K (Hartree): -421.790919
Internal energy at 298.15 K (Hartree): -421.781192
Enthalpy at 298.15 K (Hartree): -421.780247
Free energy at 298.15 K (Hartree): -421.828593
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1714.463147057
Atomization energy at 298.15 K (kcal/mol): -1723.469156225
Atomization enthalpy at 298.15 K (kcal/mol): -1732.951444724
Atomization free energy at 298.15 K (kcal/mol): -1601.963961046