Molecule SMILES: c1c2c(oc1N)COC2
Rotational constants A, B, C (GHz): 4.85083, 1.19708, 0.97307
Dipole moment mu (Debye): 2.9658
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1158.6795
Zero-point vibrational energy (Hartree): 0.126221
Internal energy at 0 K (Hartree): -437.894615
Internal energy at 298.15 K (Hartree): -437.886889
Enthalpy at 298.15 K (Hartree): -437.885944
Free energy at 298.15 K (Hartree): -437.927003
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1630.929148977
Atomization energy at 298.15 K (kcal/mol): -1640.3016234011
Atomization enthalpy at 298.15 K (kcal/mol): -1649.190915895
Atomization free energy at 298.15 K (kcal/mol): -1521.490324359