Molecule SMILES: CC1(COC1)C(O)C=O
Rotational constants A, B, C (GHz): 2.93176, 1.11372, 1.07636
Dipole moment mu (Debye): 1.4532
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1208.4279
Zero-point vibrational energy (Hartree): 0.156775
Internal energy at 0 K (Hartree): -460.145845
Internal energy at 298.15 K (Hartree): -460.136452
Enthalpy at 298.15 K (Hartree): -460.135508
Free energy at 298.15 K (Hartree): -460.180293
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1800.1639337141
Atomization energy at 298.15 K (kcal/mol): -1811.156008867
Atomization enthalpy at 298.15 K (kcal/mol): -1821.824916885
Atomization free energy at 298.15 K (kcal/mol): -1672.0134182251