Molecule SMILES: CC(=O)C1COCC1=O
Rotational constants A, B, C (GHz): 2.62403, 1.39645, 1.02856
Dipole moment mu (Debye): 1.6891
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1158.4102
Zero-point vibrational energy (Hartree): 0.134302
Internal energy at 0 K (Hartree): -459.002558
Internal energy at 298.15 K (Hartree): -458.993863
Enthalpy at 298.15 K (Hartree): -458.992919
Free energy at 298.15 K (Hartree): -459.036645
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1710.5926715451
Atomization energy at 298.15 K (kcal/mol): -1720.245642492
Atomization enthalpy at 298.15 K (kcal/mol): -1729.7285585
Atomization free energy at 298.15 K (kcal/mol): -1595.5865870791