Molecule SMILES: COCc1c(con1)N
Rotational constants A, B, C (GHz): 3.39126, 1.10886, 0.86789
Dipole moment mu (Debye): 3.4845
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1309.2344
Zero-point vibrational energy (Hartree): 0.136167
Internal energy at 0 K (Hartree): -455.118542
Internal energy at 298.15 K (Hartree): -455.10978
Enthalpy at 298.15 K (Hartree): -455.108836
Free energy at 298.15 K (Hartree): -455.152368
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1622.498565562
Atomization energy at 298.15 K (kcal/mol): -1632.1088658971
Atomization enthalpy at 298.15 K (kcal/mol): -1641.5917819051
Atomization free energy at 298.15 K (kcal/mol): -1506.9685110811