Molecule SMILES: CC1OC2C=CCOC12
Rotational constants A, B, C (GHz): 2.90974, 1.57542, 1.21815
Dipole moment mu (Debye): 1.8157
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1068.0553
Zero-point vibrational energy (Hartree): 0.160098
Internal energy at 0 K (Hartree): -423.012331
Internal energy at 298.15 K (Hartree): -423.00442
Enthalpy at 298.15 K (Hartree): -423.003476
Free energy at 298.15 K (Hartree): -423.04495
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1853.0585498511
Atomization energy at 298.15 K (kcal/mol): -1864.981220851
Atomization enthalpy at 298.15 K (kcal/mol): -1875.650128869
Atomization free energy at 298.15 K (kcal/mol): -1724.0163440731