Molecule SMILES: Cc1cnoc1NC
Rotational constants A, B, C (GHz): 3.23822, 1.90729, 1.22315
Dipole moment mu (Debye): 4.0673
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 975.5912
Zero-point vibrational energy (Hartree): 0.13046
Internal energy at 0 K (Hartree): -379.918418
Internal energy at 298.15 K (Hartree): -379.910101
Enthalpy at 298.15 K (Hartree): -379.909157
Free energy at 298.15 K (Hartree): -379.951803
Heat capacity at 298.15 K (cal/mol K): 28.978
Atomization energy at 0 K (kcal/mol): -1537.442858157
Atomization energy at 298.15 K (kcal/mol): -1546.443847253
Atomization enthalpy at 298.15 K (kcal/mol): -1555.334394765
Atomization free energy at 298.15 K (kcal/mol): -1431.019214284