Molecule SMILES: CCC(C)C(CC)C=O
Rotational constants A, B, C (GHz): 2.15508, 0.9961, 0.72905
Dipole moment mu (Debye): 2.78
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1659.7717
Zero-point vibrational energy (Hartree): 0.225524
Internal energy at 0 K (Hartree): -389.514321
Internal energy at 298.15 K (Hartree): -389.502521
Enthalpy at 298.15 K (Hartree): -389.501577
Free energy at 298.15 K (Hartree): -389.55262
Heat capacity at 298.15 K (cal/mol K): 41.682
Atomization energy at 0 K (kcal/mol): -2303.7097857821
Atomization energy at 298.15 K (kcal/mol): -2318.5240182541
Atomization enthalpy at 298.15 K (kcal/mol): -2332.750902302
Atomization free energy at 298.15 K (kcal/mol): -2138.3749694801