Molecule SMILES: C1CCC2C3OC2C3C1
Rotational constants A, B, C (GHz): 2.90289, 1.61043, 1.22831
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1071.9088
Zero-point vibrational energy (Hartree): 0.185937
Internal energy at 0 K (Hartree): -387.033008
Internal energy at 298.15 K (Hartree): -387.025892
Enthalpy at 298.15 K (Hartree): -387.024947
Free energy at 298.15 K (Hartree): -387.064301
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -2002.366786293
Atomization energy at 298.15 K (kcal/mol): -2016.5660599451
Atomization enthalpy at 298.15 K (kcal/mol): -2028.420332464
Atomization free energy at 298.15 K (kcal/mol): -1859.3775654811