Molecule SMILES: c1coc2c1[nH]nc2O
Rotational constants A, B, C (GHz): 3.50865, 1.67373, 1.13317
Dipole moment mu (Debye): 2.49
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 968.831
Zero-point vibrational energy (Hartree): 0.09221
Internal energy at 0 K (Hartree): -452.757764
Internal energy at 298.15 K (Hartree): -452.751025
Enthalpy at 298.15 K (Hartree): -452.750081
Free energy at 298.15 K (Hartree): -452.788774
Heat capacity at 298.15 K (cal/mol K): 25.977
Atomization energy at 0 K (kcal/mol): -1396.792363388
Atomization energy at 298.15 K (kcal/mol): -1404.117903454
Atomization enthalpy at 298.15 K (kcal/mol): -1411.228835442
Atomization free energy at 298.15 K (kcal/mol): -1306.237167107