Molecule SMILES: COC1C(CO)NC1=N
Rotational constants A, B, C (GHz): 2.449, 1.23328, 0.91792
Dipole moment mu (Debye): 2.1039
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1302.1937
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -456.313391
Internal energy at 298.15 K (Hartree): -456.303653
Enthalpy at 298.15 K (Hartree): -456.302709
Free energy at 298.15 K (Hartree): -456.348344
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1744.4254467891
Atomization energy at 298.15 K (kcal/mol): -1755.200403828
Atomization enthalpy at 298.15 K (kcal/mol): -1765.869311846
Atomization free energy at 298.15 K (kcal/mol): -1616.2316331791