Molecule SMILES: COC1C(O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.03758, 1.32173, 1.13528
Dipole moment mu (Debye): 3.4595
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1207.3712
Zero-point vibrational energy (Hartree): 0.155382
Internal energy at 0 K (Hartree): -460.14474
Internal energy at 298.15 K (Hartree): -460.134377
Enthalpy at 298.15 K (Hartree): -460.133433
Free energy at 298.15 K (Hartree): -460.180451
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1799.4705362691
Atomization energy at 298.15 K (kcal/mol): -1809.853927692
Atomization enthalpy at 298.15 K (kcal/mol): -1820.52283571
Atomization free energy at 298.15 K (kcal/mol): -1672.112564647