Molecule SMILES: COC(C)C1OCC1O
Rotational constants A, B, C (GHz): 2.27191, 1.40432, 1.06681
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1226.9735
Zero-point vibrational energy (Hartree): 0.181006
Internal energy at 0 K (Hartree): -461.331636
Internal energy at 298.15 K (Hartree): -461.321839
Enthalpy at 298.15 K (Hartree): -461.320895
Free energy at 298.15 K (Hartree): -461.366551
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1916.4068384191
Atomization energy at 298.15 K (kcal/mol): -1928.922505424
Atomization enthalpy at 298.15 K (kcal/mol): -1940.777405452
Atomization free energy at 298.15 K (kcal/mol): -1775.178407861