Molecule SMILES: C1CC1C1OCCC=C1
Rotational constants A, B, C (GHz): 3.38665, 1.19797, 1.04743
Dipole moment mu (Debye): 1.1754
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1235.4941
Zero-point vibrational energy (Hartree): 0.184217
Internal energy at 0 K (Hartree): -387.082636
Internal energy at 298.15 K (Hartree): -387.074446
Enthalpy at 298.15 K (Hartree): -387.073502
Free energy at 298.15 K (Hartree): -387.115637
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -2033.508802945
Atomization energy at 298.15 K (kcal/mol): -2047.0341319311
Atomization enthalpy at 298.15 K (kcal/mol): -2058.889031959
Atomization free energy at 298.15 K (kcal/mol): -1891.591367505