Molecule SMILES: COCC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.65022, 0.90567, 0.77955
Dipole moment mu (Debye): 3.1678
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1496.8562
Zero-point vibrational energy (Hartree): 0.155601
Internal energy at 0 K (Hartree): -460.14494
Internal energy at 298.15 K (Hartree): -460.134953
Enthalpy at 298.15 K (Hartree): -460.134008
Free energy at 298.15 K (Hartree): -460.180466
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1799.5960380691
Atomization energy at 298.15 K (kcal/mol): -1810.215372876
Atomization enthalpy at 298.15 K (kcal/mol): -1820.8836533851
Atomization free energy at 298.15 K (kcal/mol): -1672.1219772821