Molecule SMILES: CC12COCC(O)C1O2
Rotational constants A, B, C (GHz): 2.62111, 1.53998, 1.11029
Dipole moment mu (Debye): 1.775
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1121.3389
Zero-point vibrational energy (Hartree): 0.158815
Internal energy at 0 K (Hartree): -460.145774
Internal energy at 298.15 K (Hartree): -460.137206
Enthalpy at 298.15 K (Hartree): -460.136262
Free energy at 298.15 K (Hartree): -460.178543
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1800.1193805751
Atomization energy at 298.15 K (kcal/mol): -1811.6291506531
Atomization enthalpy at 298.15 K (kcal/mol): -1822.298058671
Atomization free energy at 298.15 K (kcal/mol): -1670.9152774751