Molecule SMILES: CCC(=O)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.97344, 0.95912, 0.87574
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1468.3285
Zero-point vibrational energy (Hartree): 0.201825
Internal energy at 0 K (Hartree): -425.451232
Internal energy at 298.15 K (Hartree): -425.439696
Enthalpy at 298.15 K (Hartree): -425.438752
Free energy at 298.15 K (Hartree): -425.487971
Heat capacity at 298.15 K (cal/mol K): 41.497
Atomization energy at 0 K (kcal/mol): -2127.7876376321
Atomization energy at 298.15 K (kcal/mol): -2140.9897994831
Atomization enthalpy at 298.15 K (kcal/mol): -2154.030691521
Atomization free energy at 298.15 K (kcal/mol): -1974.58884539