Molecule SMILES: COC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.32017, 1.62716, 1.42803
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 957.9791
Zero-point vibrational energy (Hartree): 0.135666
Internal energy at 0 K (Hartree): -421.786576
Internal energy at 298.15 K (Hartree): -421.779206
Enthalpy at 298.15 K (Hartree): -421.778262
Free energy at 298.15 K (Hartree): -421.818178
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1711.7378754701
Atomization energy at 298.15 K (kcal/mol): -1722.222923351
Atomization enthalpy at 298.15 K (kcal/mol): -1731.705839359
Atomization free energy at 298.15 K (kcal/mol): -1595.428454811