Molecule SMILES: C1COc2c1onc2N
Rotational constants A, B, C (GHz): 3.22177, 1.5933, 1.08347
Dipole moment mu (Debye): 3.0844
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1049.2561
Zero-point vibrational energy (Hartree): 0.11487
Internal energy at 0 K (Hartree): -453.917802
Internal energy at 298.15 K (Hartree): -453.910463
Enthalpy at 298.15 K (Hartree): -453.909519
Free energy at 298.15 K (Hartree): -453.949755
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1496.875028816
Atomization energy at 298.15 K (kcal/mol): -1505.60116897
Atomization enthalpy at 298.15 K (kcal/mol): -1513.898092968
Atomization free energy at 298.15 K (kcal/mol): -1393.54061175