Molecule SMILES: CC1COC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.63804, 1.19224, 1.04907
Dipole moment mu (Debye): 0.1804
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1229.3036
Zero-point vibrational energy (Hartree): 0.182931
Internal energy at 0 K (Hartree): -424.215754
Internal energy at 298.15 K (Hartree): -424.207312
Enthalpy at 298.15 K (Hartree): -424.206368
Free energy at 298.15 K (Hartree): -424.24841
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1980.3656932441
Atomization energy at 298.15 K (kcal/mol): -1993.732262453
Atomization enthalpy at 298.15 K (kcal/mol): -2005.587162481
Atomization free energy at 298.15 K (kcal/mol): -1837.975743527