Molecule SMILES: OC1C2CCOC1C=C2
Rotational constants A, B, C (GHz): 2.20605, 1.95487, 1.83774
Dipole moment mu (Debye): 2.0211
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 908.3808
Zero-point vibrational energy (Hartree): 0.163025
Internal energy at 0 K (Hartree): -423.031898
Internal energy at 298.15 K (Hartree): -423.025026
Enthalpy at 298.15 K (Hartree): -423.024081
Free energy at 298.15 K (Hartree): -423.062598
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1865.3370184541
Atomization energy at 298.15 K (kcal/mol): -1877.911671305
Atomization enthalpy at 298.15 K (kcal/mol): -1888.579951814
Atomization free energy at 298.15 K (kcal/mol): -1735.0906229051