Molecule SMILES: COCc1c(cno1)N
Rotational constants A, B, C (GHz): 3.39321, 1.10849, 0.85707
Dipole moment mu (Debye): 3.8288
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1318.5738
Zero-point vibrational energy (Hartree): 0.136013
Internal energy at 0 K (Hartree): -455.117803
Internal energy at 298.15 K (Hartree): -455.108906
Enthalpy at 298.15 K (Hartree): -455.107962
Free energy at 298.15 K (Hartree): -455.152118
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1622.034836411
Atomization energy at 298.15 K (kcal/mol): -1631.560423031
Atomization enthalpy at 298.15 K (kcal/mol): -1641.043339039
Atomization free energy at 298.15 K (kcal/mol): -1506.811633831