Molecule SMILES: C1COc2c1oc(n2)N
Rotational constants A, B, C (GHz): 4.82202, 1.28689, 1.03264
Dipole moment mu (Debye): 2.613
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1096.82
Zero-point vibrational energy (Hartree): 0.115438
Internal energy at 0 K (Hartree): -453.961206
Internal energy at 298.15 K (Hartree): -453.953965
Enthalpy at 298.15 K (Hartree): -453.953021
Free energy at 298.15 K (Hartree): -453.992908
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1524.111429452
Atomization energy at 298.15 K (kcal/mol): -1532.899065488
Atomization enthalpy at 298.15 K (kcal/mol): -1541.195989486
Atomization free energy at 298.15 K (kcal/mol): -1420.619507627