Molecule SMILES: CC1(COCC(=O)O1)C
Rotational constants A, B, C (GHz): 2.45131, 1.49753, 1.18318
Dipole moment mu (Debye): 3.7428
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1117.0905
Zero-point vibrational energy (Hartree): 0.158156
Internal energy at 0 K (Hartree): -460.205845
Internal energy at 298.15 K (Hartree): -460.197011
Enthalpy at 298.15 K (Hartree): -460.196067
Free energy at 298.15 K (Hartree): -460.239166
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1837.8144737141
Atomization energy at 298.15 K (kcal/mol): -1849.157326398
Atomization enthalpy at 298.15 K (kcal/mol): -1859.8262344161
Atomization free energy at 298.15 K (kcal/mol): -1708.9567555821