Molecule SMILES: CCC1OC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.53647, 1.15556, 1.00101
Dipole moment mu (Debye): 1.1211
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1336.016
Zero-point vibrational energy (Hartree): 0.178847
Internal energy at 0 K (Hartree): -424.246077
Internal energy at 298.15 K (Hartree): -424.235667
Enthalpy at 298.15 K (Hartree): -424.234723
Free energy at 298.15 K (Hartree): -424.281613
Heat capacity at 298.15 K (cal/mol K): 37.436
Atomization energy at 0 K (kcal/mol): -1999.3936486511
Atomization energy at 298.15 K (kcal/mol): -2011.525280148
Atomization enthalpy at 298.15 K (kcal/mol): -2023.380180176
Atomization free energy at 298.15 K (kcal/mol): -1858.810924854