Molecule SMILES: CC1C2C1C1OCCC21
Rotational constants A, B, C (GHz): 3.11472, 1.3128, 1.28601
Dipole moment mu (Debye): 1.5609
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1125.7577
Zero-point vibrational energy (Hartree): 0.184565
Internal energy at 0 K (Hartree): -387.065592
Internal energy at 298.15 K (Hartree): -387.057675
Enthalpy at 298.15 K (Hartree): -387.05673
Free energy at 298.15 K (Hartree): -387.098019
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -2022.813539549
Atomization energy at 298.15 K (kcal/mol): -2036.5101784921
Atomization enthalpy at 298.15 K (kcal/mol): -2048.364451011
Atomization free energy at 298.15 K (kcal/mol): -1880.5359139431