Molecule SMILES: Cn1c(coc1=O)OC
Rotational constants A, B, C (GHz): 3.09725, 1.36075, 1.00893
Dipole moment mu (Debye): 4.9919
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1147.0426
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -475.057735
Internal energy at 298.15 K (Hartree): -475.048675
Enthalpy at 298.15 K (Hartree): -475.047731
Free energy at 298.15 K (Hartree): -475.092434
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1596.6125642941
Atomization energy at 298.15 K (kcal/mol): -1605.147314203
Atomization enthalpy at 298.15 K (kcal/mol): -1614.0372342061
Atomization free energy at 298.15 K (kcal/mol): -1488.3678893031