Molecule SMILES: CCc1ccc(=O)on1
Rotational constants A, B, C (GHz): 4.61026, 1.0396, 0.85722
Dipole moment mu (Debye): 5.4642
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1307.7627
Zero-point vibrational energy (Hartree): 0.123706
Internal energy at 0 K (Hartree): -437.901374
Internal energy at 298.15 K (Hartree): -437.893242
Enthalpy at 298.15 K (Hartree): -437.892298
Free energy at 298.15 K (Hartree): -437.934526
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1635.170482308
Atomization energy at 298.15 K (kcal/mol): -1644.288188078
Atomization enthalpy at 298.15 K (kcal/mol): -1653.178108081
Atomization free energy at 298.15 K (kcal/mol): -1526.211074566