Molecule SMILES: COCc1cccnc1
Rotational constants A, B, C (GHz): 4.93577, 0.90853, 0.77926
Dipole moment mu (Debye): 2.5022
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1450.3149
Zero-point vibrational energy (Hartree): 0.149226
Internal energy at 0 K (Hartree): -401.993999
Internal energy at 298.15 K (Hartree): -401.985642
Enthalpy at 298.15 K (Hartree): -401.984698
Free energy at 298.15 K (Hartree): -402.028297
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1829.626736282
Atomization energy at 298.15 K (kcal/mol): -1840.3809855241
Atomization enthalpy at 298.15 K (kcal/mol): -1850.456897537
Atomization free energy at 298.15 K (kcal/mol): -1708.271515754