Molecule SMILES: CCc1c[nH]c(n1)C=O
Rotational constants A, B, C (GHz): 3.3812, 1.01925, 0.82127
Dipole moment mu (Debye): 5.6106
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1389.0816
Zero-point vibrational energy (Hartree): 0.136532
Internal energy at 0 K (Hartree): -418.065354
Internal energy at 298.15 K (Hartree): -418.056803
Enthalpy at 298.15 K (Hartree): -418.055859
Free energy at 298.15 K (Hartree): -418.09932
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1725.7984696331
Atomization energy at 298.15 K (kcal/mol): -1735.5418018761
Atomization enthalpy at 298.15 K (kcal/mol): -1745.024717884
Atomization free energy at 298.15 K (kcal/mol): -1610.612290084