Molecule SMILES: COCc1ccncc1
Rotational constants A, B, C (GHz): 5.03491, 0.90019, 0.77106
Dipole moment mu (Debye): 3.4465
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1457.6374
Zero-point vibrational energy (Hartree): 0.149146
Internal energy at 0 K (Hartree): -401.994812
Internal energy at 298.15 K (Hartree): -401.986436
Enthalpy at 298.15 K (Hartree): -401.985492
Free energy at 298.15 K (Hartree): -402.029185
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1830.1369010991
Atomization energy at 298.15 K (kcal/mol): -1840.8792276701
Atomization enthalpy at 298.15 K (kcal/mol): -1850.955139683
Atomization free energy at 298.15 K (kcal/mol): -1708.8287437461