Molecule SMILES: C1COc2c(n[nH]n2)N1
Rotational constants A, B, C (GHz): 3.57329, 1.68179, 1.18341
Dipole moment mu (Debye): 2.6456
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 971.958
Zero-point vibrational energy (Hartree): 0.117214
Internal energy at 0 K (Hartree): -450.119205
Internal energy at 298.15 K (Hartree): -450.112416
Enthalpy at 298.15 K (Hartree): -450.111472
Free energy at 298.15 K (Hartree): -450.15034
Heat capacity at 298.15 K (cal/mol K): 26.358
Atomization energy at 0 K (kcal/mol): -1462.382114104
Atomization energy at 298.15 K (kcal/mol): -1471.452756699
Atomization enthalpy at 298.15 K (kcal/mol): -1479.7496806971
Atomization free energy at 298.15 K (kcal/mol): -1358.1742045101