Molecule SMILES: C1OCC2(CCC=C2)O1
Rotational constants A, B, C (GHz): 3.82005, 1.22489, 1.19537
Dipole moment mu (Debye): 1.4511
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1116.3883
Zero-point vibrational energy (Hartree): 0.16093
Internal energy at 0 K (Hartree): -423.038001
Internal energy at 298.15 K (Hartree): -423.030219
Enthalpy at 298.15 K (Hartree): -423.029275
Free energy at 298.15 K (Hartree): -423.071133
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1869.1667058811
Atomization energy at 298.15 K (kcal/mol): -1881.1703255421
Atomization enthalpy at 298.15 K (kcal/mol): -1891.83923356
Atomization free energy at 298.15 K (kcal/mol): -1740.44641222