Molecule SMILES: CC1COCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.23124, 1.71276, 1.01722
Dipole moment mu (Debye): 3.6122
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1136.8078
Zero-point vibrational energy (Hartree): 0.13485
Internal energy at 0 K (Hartree): -458.98815
Internal energy at 298.15 K (Hartree): -458.979557
Enthalpy at 298.15 K (Hartree): -458.978612
Free energy at 298.15 K (Hartree): -459.022012
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1701.5515218731
Atomization energy at 298.15 K (kcal/mol): -1711.2684987381
Atomization enthalpy at 298.15 K (kcal/mol): -1720.7507872371
Atomization free energy at 298.15 K (kcal/mol): -1586.4042478821