Molecule SMILES: CCc1cocnc1=O
Rotational constants A, B, C (GHz): 2.89672, 1.43997, 1.03526
Dipole moment mu (Debye): 4.4129
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1133.4536
Zero-point vibrational energy (Hartree): 0.125207
Internal energy at 0 K (Hartree): -437.940064
Internal energy at 298.15 K (Hartree): -437.932085
Enthalpy at 298.15 K (Hartree): -437.931141
Free energy at 298.15 K (Hartree): -437.973047
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1659.4488055181
Atomization energy at 298.15 K (kcal/mol): -1668.662520165
Atomization enthalpy at 298.15 K (kcal/mol): -1677.5524401681
Atomization free energy at 298.15 K (kcal/mol): -1550.383348755