Molecule SMILES: c1nc2c(o1)COC2
Rotational constants A, B, C (GHz): 5.04304, 2.07765, 1.49923
Dipole moment mu (Debye): 1.3613
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 770.8476
Zero-point vibrational energy (Hartree): 0.098295
Internal energy at 0 K (Hartree): -398.606351
Internal energy at 298.15 K (Hartree): -398.600467
Enthalpy at 298.15 K (Hartree): -398.599523
Free energy at 298.15 K (Hartree): -398.636603
Heat capacity at 298.15 K (cal/mol K): 21.612
Atomization energy at 0 K (kcal/mol): -1354.2315654631
Atomization energy at 298.15 K (kcal/mol): -1362.0936257241
Atomization enthalpy at 298.15 K (kcal/mol): -1369.205185221
Atomization free energy at 298.15 K (kcal/mol): -1265.950461798