Molecule SMILES: CCOc1ncno1
Rotational constants A, B, C (GHz): 7.66584, 1.22276, 1.06869
Dipole moment mu (Debye): 2.6404
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1065.0929
Zero-point vibrational energy (Hartree): 0.107579
Internal energy at 0 K (Hartree): -415.85876
Internal energy at 298.15 K (Hartree): -415.851502
Enthalpy at 298.15 K (Hartree): -415.850558
Free energy at 298.15 K (Hartree): -415.891113
Heat capacity at 298.15 K (cal/mol K): 25.181
Atomization energy at 0 K (kcal/mol): -1363.6736933861
Atomization energy at 298.15 K (kcal/mol): -1371.561481516
Atomization enthalpy at 298.15 K (kcal/mol): -1379.266037018
Atomization free energy at 298.15 K (kcal/mol): -1269.7173983251