Molecule SMILES: C1CC2(COC2)OC1
Rotational constants A, B, C (GHz): 4.53466, 1.57967, 1.47162
Dipole moment mu (Debye): 2.7231
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 914.7529
Zero-point vibrational energy (Hartree): 0.155127
Internal energy at 0 K (Hartree): -384.925144
Internal energy at 298.15 K (Hartree): -384.917928
Enthalpy at 298.15 K (Hartree): -384.916984
Free energy at 298.15 K (Hartree): -384.957197
Heat capacity at 298.15 K (cal/mol K): 26.995
Atomization energy at 0 K (kcal/mol): -1702.195973616
Atomization energy at 298.15 K (kcal/mol): -1713.665583118
Atomization enthalpy at 298.15 K (kcal/mol): -1723.74212264
Atomization free energy at 298.15 K (kcal/mol): -1581.925716149