Molecule SMILES: OC1CC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.26567, 1.97853, 1.67544
Dipole moment mu (Debye): 1.3078
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 926.3021
Zero-point vibrational energy (Hartree): 0.162598
Internal energy at 0 K (Hartree): -423.038775
Internal energy at 298.15 K (Hartree): -423.031713
Enthalpy at 298.15 K (Hartree): -423.030769
Free energy at 298.15 K (Hartree): -423.069926
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1869.652397847
Atomization energy at 298.15 K (kcal/mol): -1882.1078239881
Atomization enthalpy at 298.15 K (kcal/mol): -1892.776732006
Atomization free energy at 298.15 K (kcal/mol): -1739.6890088571