Molecule SMILES: COC(CC(C)C)C=O
Rotational constants A, B, C (GHz): 2.10223, 0.94537, 0.78053
Dipole moment mu (Debye): 2.0344
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1613.6836
Zero-point vibrational energy (Hartree): 0.201522
Internal energy at 0 K (Hartree): -425.43283
Internal energy at 298.15 K (Hartree): -425.42137
Enthalpy at 298.15 K (Hartree): -425.420426
Free energy at 298.15 K (Hartree): -425.470557
Heat capacity at 298.15 K (cal/mol K): 39.968
Atomization energy at 0 K (kcal/mol): -2116.2402170141
Atomization energy at 298.15 K (kcal/mol): -2129.4900695491
Atomization enthalpy at 298.15 K (kcal/mol): -2142.530961587
Atomization free energy at 298.15 K (kcal/mol): -1963.6614036641