Molecule SMILES: c1nc2c(o1)COC2=O
Rotational constants A, B, C (GHz): 3.50487, 1.67462, 1.14136
Dipole moment mu (Debye): 5.3596
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 948.7148
Zero-point vibrational energy (Hartree): 0.080147
Internal energy at 0 K (Hartree): -472.671149
Internal energy at 298.15 K (Hartree): -472.665018
Enthalpy at 298.15 K (Hartree): -472.664073
Free energy at 298.15 K (Hartree): -472.701892
Heat capacity at 298.15 K (cal/mol K): 23.028
Atomization energy at 0 K (kcal/mol): -1354.7116098481
Atomization energy at 298.15 K (kcal/mol): -1361.5301226421
Atomization enthalpy at 298.15 K (kcal/mol): -1368.047431116
Atomization free energy at 298.15 K (kcal/mol): -1270.726432797