Molecule SMILES: CC1(COCOC1)OC
Rotational constants A, B, C (GHz): 3.03538, 1.22188, 1.11908
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1195.5958
Zero-point vibrational energy (Hartree): 0.182213
Internal energy at 0 K (Hartree): -461.35181
Internal energy at 298.15 K (Hartree): -461.342608
Enthalpy at 298.15 K (Hartree): -461.341664
Free energy at 298.15 K (Hartree): -461.385621
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1929.0662049851
Atomization energy at 298.15 K (kcal/mol): -1941.955239845
Atomization enthalpy at 298.15 K (kcal/mol): -1953.810139873
Atomization free energy at 298.15 K (kcal/mol): -1787.1450044911