Molecule SMILES: CC1OC2(CC2)CC1O
Rotational constants A, B, C (GHz): 2.90259, 1.29891, 1.05958
Dipole moment mu (Debye): 1.8642
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1218.9409
Zero-point vibrational energy (Hartree): 0.181893
Internal energy at 0 K (Hartree): -424.219791
Internal energy at 298.15 K (Hartree): -424.210799
Enthalpy at 298.15 K (Hartree): -424.209854
Free energy at 298.15 K (Hartree): -424.253988
Heat capacity at 298.15 K (cal/mol K): 34.835
Atomization energy at 0 K (kcal/mol): -1982.8989470771
Atomization energy at 298.15 K (kcal/mol): -1995.9203863361
Atomization enthalpy at 298.15 K (kcal/mol): -2007.774658855
Atomization free energy at 298.15 K (kcal/mol): -1841.475988729