Molecule SMILES: COC1C(OC)C1C=O
Rotational constants A, B, C (GHz): 1.86285, 1.40426, 0.95659
Dipole moment mu (Debye): 2.5785
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1301.6432
Zero-point vibrational energy (Hartree): 0.155692
Internal energy at 0 K (Hartree): -460.123132
Internal energy at 298.15 K (Hartree): -460.113031
Enthalpy at 298.15 K (Hartree): -460.112087
Free energy at 298.15 K (Hartree): -460.158746
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -1785.9113217971
Atomization energy at 298.15 K (kcal/mol): -1796.459120578
Atomization enthalpy at 298.15 K (kcal/mol): -1807.128028596
Atomization free energy at 298.15 K (kcal/mol): -1658.492481802