Molecule SMILES: OC12C3CC1=CCOC23
Rotational constants A, B, C (GHz): 2.4803, 1.8925, 1.64652
Dipole moment mu (Debye): 1.8532
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 906.8972
Zero-point vibrational energy (Hartree): 0.13668
Internal energy at 0 K (Hartree): -421.735726
Internal energy at 298.15 K (Hartree): -421.728647
Enthalpy at 298.15 K (Hartree): -421.727703
Free energy at 298.15 K (Hartree): -421.766667
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1679.8290428201
Atomization energy at 298.15 K (kcal/mol): -1690.4966958201
Atomization enthalpy at 298.15 K (kcal/mol): -1699.979611828
Atomization free energy at 298.15 K (kcal/mol): -1563.1048387121