Molecule SMILES: CCOc1cnoc1N
Rotational constants A, B, C (GHz): 3.29327, 1.06166, 0.83988
Dipole moment mu (Debye): 3.5772
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1360.2726
Zero-point vibrational energy (Hartree): 0.135298
Internal energy at 0 K (Hartree): -455.126118
Internal energy at 298.15 K (Hartree): -455.117087
Enthalpy at 298.15 K (Hartree): -455.116143
Free energy at 298.15 K (Hartree): -455.160904
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1627.2525737461
Atomization energy at 298.15 K (kcal/mol): -1636.6940741601
Atomization enthalpy at 298.15 K (kcal/mol): -1646.1769901681
Atomization free energy at 298.15 K (kcal/mol): -1512.324927905