Molecule SMILES: OC1CC=CC2OC2C1
Rotational constants A, B, C (GHz): 2.77224, 1.45241, 1.10545
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1113.2036
Zero-point vibrational energy (Hartree): 0.160516
Internal energy at 0 K (Hartree): -423.007484
Internal energy at 298.15 K (Hartree): -422.999559
Enthalpy at 298.15 K (Hartree): -422.998615
Free energy at 298.15 K (Hartree): -423.039698
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1850.017013728
Atomization energy at 298.15 K (kcal/mol): -1861.930899602
Atomization enthalpy at 298.15 K (kcal/mol): -1872.59980762
Atomization free energy at 298.15 K (kcal/mol): -1720.720666805