Molecule SMILES: C#CC(=O)CC1COC1
Rotational constants A, B, C (GHz): 4.65761, 0.80407, 0.73594
Dipole moment mu (Debye): 3.4146
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1502.3467
Zero-point vibrational energy (Hartree): 0.133522
Internal energy at 0 K (Hartree): -421.778335
Internal energy at 298.15 K (Hartree): -421.76911
Enthalpy at 298.15 K (Hartree): -421.768166
Free energy at 298.15 K (Hartree): -421.814082
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1706.5665738011
Atomization energy at 298.15 K (kcal/mol): -1715.8875924871
Atomization enthalpy at 298.15 K (kcal/mol): -1725.370508495
Atomization free energy at 298.15 K (kcal/mol): -1592.8581779471