Molecule SMILES: COCC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.52742, 0.8959, 0.79249
Dipole moment mu (Debye): 1.7914
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1467.0983
Zero-point vibrational energy (Hartree): 0.158549
Internal energy at 0 K (Hartree): -422.999772
Internal energy at 298.15 K (Hartree): -422.991151
Enthalpy at 298.15 K (Hartree): -422.990207
Free energy at 298.15 K (Hartree): -423.033677
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1845.1776643201
Atomization energy at 298.15 K (kcal/mol): -1856.65480393
Atomization enthalpy at 298.15 K (kcal/mol): -1867.323711948
Atomization free energy at 298.15 K (kcal/mol): -1716.9424351161