Molecule SMILES: CC(C)(C)CC(O)C=O
Rotational constants A, B, C (GHz): 3.04657, 0.86372, 0.81074
Dipole moment mu (Debye): 2.1608
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1544.0311
Zero-point vibrational energy (Hartree): 0.201692
Internal energy at 0 K (Hartree): -425.446799
Internal energy at 298.15 K (Hartree): -425.435814
Enthalpy at 298.15 K (Hartree): -425.43487
Free energy at 298.15 K (Hartree): -425.483286
Heat capacity at 298.15 K (cal/mol K): 40.599
Atomization energy at 0 K (kcal/mol): -2125.0058902351
Atomization energy at 298.15 K (kcal/mol): -2138.5538095451
Atomization enthalpy at 298.15 K (kcal/mol): -2151.594701583
Atomization free energy at 298.15 K (kcal/mol): -1971.6489657251