Molecule SMILES: COC(C(C)C)C(C)=O
Rotational constants A, B, C (GHz): 1.77262, 1.43558, 0.95449
Dipole moment mu (Debye): 2.8218
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1374.3861
Zero-point vibrational energy (Hartree): 0.201397
Internal energy at 0 K (Hartree): -425.441171
Internal energy at 298.15 K (Hartree): -425.429702
Enthalpy at 298.15 K (Hartree): -425.428758
Free energy at 298.15 K (Hartree): -425.477951
Heat capacity at 298.15 K (cal/mol K): 40.658
Atomization energy at 0 K (kcal/mol): -2121.4742695831
Atomization energy at 298.15 K (kcal/mol): -2134.7184745371
Atomization enthalpy at 298.15 K (kcal/mol): -2147.759366575
Atomization free energy at 298.15 K (kcal/mol): -1968.30120521