Molecule SMILES: CC1COCC(=O)CO1
Rotational constants A, B, C (GHz): 3.07129, 1.24816, 0.94897
Dipole moment mu (Debye): 2.869
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1239.763
Zero-point vibrational energy (Hartree): 0.158538
Internal energy at 0 K (Hartree): -460.172087
Internal energy at 298.15 K (Hartree): -460.163337
Enthalpy at 298.15 K (Hartree): -460.162393
Free energy at 298.15 K (Hartree): -460.206049
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1816.6310248921
Atomization energy at 298.15 K (kcal/mol): -1828.026588332
Atomization enthalpy at 298.15 K (kcal/mol): -1838.69549635
Atomization free energy at 298.15 K (kcal/mol): -1688.1755400291