Molecule SMILES: CC(C)C(O)CC=O
Rotational constants A, B, C (GHz): 3.99959, 1.06879, 0.89548
Dipole moment mu (Debye): 3.0346
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1306.036
Zero-point vibrational energy (Hartree): 0.17357
Internal energy at 0 K (Hartree): -386.155611
Internal energy at 298.15 K (Hartree): -386.145639
Enthalpy at 298.15 K (Hartree): -386.144695
Free energy at 298.15 K (Hartree): -386.190673
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -1846.4734704051
Atomization energy at 298.15 K (kcal/mol): -1857.9907705911
Atomization enthalpy at 298.15 K (kcal/mol): -1869.253302123
Atomization free energy at 298.15 K (kcal/mol): -1714.720425747