Molecule SMILES: CC(C)(COC=O)C=O
Rotational constants A, B, C (GHz): 2.99265, 0.87731, 0.81143
Dipole moment mu (Debye): 2.8499
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1460.6451
Zero-point vibrational energy (Hartree): 0.154917
Internal energy at 0 K (Hartree): -460.199216
Internal energy at 298.15 K (Hartree): -460.188678
Enthalpy at 298.15 K (Hartree): -460.187734
Free energy at 298.15 K (Hartree): -460.235989
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -1833.6547165531
Atomization energy at 298.15 K (kcal/mol): -1843.928293901
Atomization enthalpy at 298.15 K (kcal/mol): -1854.597201919
Atomization free energy at 298.15 K (kcal/mol): -1706.963159489