Molecule SMILES: COCC1(CC1)OC=O
Rotational constants A, B, C (GHz): 1.76528, 1.44241, 0.89877
Dipole moment mu (Debye): 4.5797
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1338.685
Zero-point vibrational energy (Hartree): 0.156402
Internal energy at 0 K (Hartree): -460.156207
Internal energy at 298.15 K (Hartree): -460.146432
Enthalpy at 298.15 K (Hartree): -460.145487
Free energy at 298.15 K (Hartree): -460.191621
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1806.6661819721
Atomization energy at 298.15 K (kcal/mol): -1817.4185486871
Atomization enthalpy at 298.15 K (kcal/mol): -1828.0868291961
Atomization free energy at 298.15 K (kcal/mol): -1679.121840177