Molecule SMILES: OC12C3CC(=CC1=O)C23
Rotational constants A, B, C (GHz): 2.93288, 1.96898, 1.36782
Dipole moment mu (Debye): 3.1544
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 901.537
Zero-point vibrational energy (Hartree): 0.112033
Internal energy at 0 K (Hartree): -420.548434
Internal energy at 298.15 K (Hartree): -420.54154
Enthalpy at 298.15 K (Hartree): -420.540596
Free energy at 298.15 K (Hartree): -420.579396
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1562.6442471061
Atomization energy at 298.15 K (kcal/mol): -1571.6508837831
Atomization enthalpy at 298.15 K (kcal/mol): -1579.947807781
Atomization free energy at 298.15 K (kcal/mol): -1459.3041824591