Molecule SMILES: C#CC(=O)OC1CC1
Rotational constants A, B, C (GHz): 5.49201, 1.16123, 1.03319
Dipole moment mu (Debye): 1.9176
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1113.1009
Zero-point vibrational energy (Hartree): 0.104877
Internal energy at 0 K (Hartree): -382.51098
Internal energy at 298.15 K (Hartree): -382.503033
Enthalpy at 298.15 K (Hartree): -382.502089
Free energy at 298.15 K (Hartree): -382.54434
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1442.9895759681
Atomization energy at 298.15 K (kcal/mol): -1450.446265415
Atomization enthalpy at 298.15 K (kcal/mol): -1458.150820917
Atomization free energy at 298.15 K (kcal/mol): -1350.281396308