Molecule SMILES: O=C1CC2COC1C=C2
Rotational constants A, B, C (GHz): 2.6484, 1.73928, 1.71017
Dipole moment mu (Debye): 3.4517
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 901.8069
Zero-point vibrational energy (Hartree): 0.138411
Internal energy at 0 K (Hartree): -421.850654
Internal energy at 298.15 K (Hartree): -421.843869
Enthalpy at 298.15 K (Hartree): -421.842924
Free energy at 298.15 K (Hartree): -421.881698
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1751.9473971721
Atomization energy at 298.15 K (kcal/mol): -1762.7995378181
Atomization enthalpy at 298.15 K (kcal/mol): -1772.281826317
Atomization free energy at 298.15 K (kcal/mol): -1635.287826491