Molecule SMILES: CC12OC(C1C#C)C2=O
Rotational constants A, B, C (GHz): 3.29365, 1.31773, 1.12355
Dipole moment mu (Debye): 2.3884
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1081.3905
Zero-point vibrational energy (Hartree): 0.109124
Internal energy at 0 K (Hartree): -420.536396
Internal energy at 298.15 K (Hartree): -420.527965
Enthalpy at 298.15 K (Hartree): -420.527021
Free energy at 298.15 K (Hartree): -420.569321
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1555.0902937641
Atomization energy at 298.15 K (kcal/mol): -1563.132449108
Atomization enthalpy at 298.15 K (kcal/mol): -1571.429373106
Atomization free energy at 298.15 K (kcal/mol): -1452.982029284