Molecule SMILES: C#CC(=O)COC1CC1
Rotational constants A, B, C (GHz): 4.49557, 0.84602, 0.78754
Dipole moment mu (Debye): 3.0689
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1457.5164
Zero-point vibrational energy (Hartree): 0.132487
Internal energy at 0 K (Hartree): -421.769476
Internal energy at 298.15 K (Hartree): -421.760128
Enthalpy at 298.15 K (Hartree): -421.759184
Free energy at 298.15 K (Hartree): -421.804806
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1701.0074715701
Atomization energy at 298.15 K (kcal/mol): -1710.251306649
Atomization enthalpy at 298.15 K (kcal/mol): -1719.734222657
Atomization free energy at 298.15 K (kcal/mol): -1587.037404463