Molecule SMILES: C1C2OCCCC=CC12
Rotational constants A, B, C (GHz): 2.38485, 1.71885, 1.21178
Dipole moment mu (Debye): 0.9089
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1099.1394
Zero-point vibrational energy (Hartree): 0.185107
Internal energy at 0 K (Hartree): -387.070008
Internal energy at 298.15 K (Hartree): -387.06212
Enthalpy at 298.15 K (Hartree): -387.061175
Free energy at 298.15 K (Hartree): -387.102046
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -2025.584619293
Atomization energy at 298.15 K (kcal/mol): -2039.299455997
Atomization enthalpy at 298.15 K (kcal/mol): -2051.153728516
Atomization free energy at 298.15 K (kcal/mol): -1883.062892686