Molecule SMILES: C1C2OC3CC=CCC123
Rotational constants A, B, C (GHz): 2.9582, 1.74625, 1.23316
Dipole moment mu (Debye): 1.6708
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1025.699
Zero-point vibrational energy (Hartree): 0.161147
Internal energy at 0 K (Hartree): -385.86146
Internal energy at 298.15 K (Hartree): -385.85419
Enthalpy at 298.15 K (Hartree): -385.853246
Free energy at 298.15 K (Hartree): -385.893747
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1895.0614922751
Atomization energy at 298.15 K (kcal/mol): -1907.387024053
Atomization enthalpy at 298.15 K (kcal/mol): -1918.055932071
Atomization free energy at 298.15 K (kcal/mol): -1766.066977181