Molecule SMILES: COC1(CC1)CO
Rotational constants A, B, C (GHz): 2.99162, 2.69303, 1.76658
Dipole moment mu (Debye): 2.1303
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 776.0873
Zero-point vibrational energy (Hartree): 0.146925
Internal energy at 0 K (Hartree): -346.821929
Internal energy at 298.15 K (Hartree): -346.813955
Enthalpy at 298.15 K (Hartree): -346.813011
Free energy at 298.15 K (Hartree): -346.853955
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1541.2756831291
Atomization energy at 298.15 K (kcal/mol): -1551.380460556
Atomization enthalpy at 298.15 K (kcal/mol): -1560.864631582
Atomization free energy at 298.15 K (kcal/mol): -1430.115601324