Molecule SMILES: COCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.71564, 0.93638, 0.91206
Dipole moment mu (Debye): 1.4247
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1352.301
Zero-point vibrational energy (Hartree): 0.158929
Internal energy at 0 K (Hartree): -422.95729
Internal energy at 298.15 K (Hartree): -422.949056
Enthalpy at 298.15 K (Hartree): -422.948112
Free energy at 298.15 K (Hartree): -422.99076
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1818.5198269821
Atomization energy at 298.15 K (kcal/mol): -1830.239812575
Atomization enthalpy at 298.15 K (kcal/mol): -1840.908720593
Atomization free energy at 298.15 K (kcal/mol): -1690.0116313631