Molecule SMILES: C1OC1C1C2CC1C2
Rotational constants A, B, C (GHz): 5.15357, 1.52588, 1.4551
Dipole moment mu (Debye): 1.6084
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.358
Electronic spatial extent r2 (Bohr^2): 920.3955
Zero-point vibrational energy (Hartree): 0.155353
Internal energy at 0 K (Hartree): -347.722087
Internal energy at 298.15 K (Hartree): -347.715401
Enthalpy at 298.15 K (Hartree): -347.714457
Free energy at 298.15 K (Hartree): -347.753406
Heat capacity at 298.15 K (cal/mol K): 26.159
Atomization energy at 0 K (kcal/mol): -1711.451731366
Atomization energy at 298.15 K (kcal/mol): -1723.254548147
Atomization enthalpy at 298.15 K (kcal/mol): -1733.331087669
Atomization free energy at 298.15 K (kcal/mol): -1590.976905965