Molecule SMILES: COCc1ncnnn1
Rotational constants A, B, C (GHz): 3.92571, 1.14679, 0.98039
Dipole moment mu (Debye): 1.8255
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1182.2985
Zero-point vibrational energy (Hartree): 0.112261
Internal energy at 0 K (Hartree): -450.080505
Internal energy at 298.15 K (Hartree): -450.072288
Enthalpy at 298.15 K (Hartree): -450.071343
Free energy at 298.15 K (Hartree): -450.114812
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1438.0975158041
Atomization energy at 298.15 K (kcal/mol): -1446.272075547
Atomization enthalpy at 298.15 K (kcal/mol): -1454.568372036
Atomization free energy at 298.15 K (kcal/mol): -1335.880064758