Molecule SMILES: CC1(C)OCC1O
Rotational constants A, B, C (GHz): 3.37636, 2.56399, 2.12543
Dipole moment mu (Debye): 2.2041
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 721.569
Zero-point vibrational energy (Hartree): 0.146152
Internal energy at 0 K (Hartree): -346.840635
Internal energy at 298.15 K (Hartree): -346.832595
Enthalpy at 298.15 K (Hartree): -346.831651
Free energy at 298.15 K (Hartree): -346.87248
Heat capacity at 298.15 K (cal/mol K): 29.266
Atomization energy at 0 K (kcal/mol): -1553.0138664831
Atomization energy at 298.15 K (kcal/mol): -1563.0772283161
Atomization enthalpy at 298.15 K (kcal/mol): -1572.561399342
Atomization free energy at 298.15 K (kcal/mol): -1441.740205549