Molecule SMILES: OC1CC2=C(COC2)C1
Rotational constants A, B, C (GHz): 3.6202, 1.19341, 1.0063
Dipole moment mu (Debye): 2.5309
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1202.7442
Zero-point vibrational energy (Hartree): 0.160724
Internal energy at 0 K (Hartree): -423.033574
Internal energy at 298.15 K (Hartree): -423.025498
Enthalpy at 298.15 K (Hartree): -423.024554
Free energy at 298.15 K (Hartree): -423.066561
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1866.3887235381
Atomization energy at 298.15 K (kcal/mol): -1878.2078555531
Atomization enthalpy at 298.15 K (kcal/mol): -1888.8767635711
Atomization free energy at 298.15 K (kcal/mol): -1737.5774410721