Molecule SMILES: C1COc2c1c(on2)N
Rotational constants A, B, C (GHz): 3.39873, 1.53732, 1.07505
Dipole moment mu (Debye): 5.4603
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1052.0014
Zero-point vibrational energy (Hartree): 0.115054
Internal energy at 0 K (Hartree): -453.933909
Internal energy at 298.15 K (Hartree): -453.926581
Enthalpy at 298.15 K (Hartree): -453.925636
Free energy at 298.15 K (Hartree): -453.965894
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1506.9823162791
Atomization energy at 298.15 K (kcal/mol): -1515.715359032
Atomization enthalpy at 298.15 K (kcal/mol): -1524.011655521
Atomization free energy at 298.15 K (kcal/mol): -1403.667979501