Molecule SMILES: COC12CN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.6727, 1.28436, 1.20694
Dipole moment mu (Debye): 4.0286
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1058.2576
Zero-point vibrational energy (Hartree): 0.123497
Internal energy at 0 K (Hartree): -437.817994
Internal energy at 298.15 K (Hartree): -437.81027
Enthalpy at 298.15 K (Hartree): -437.809326
Free energy at 298.15 K (Hartree): -437.850531
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1582.848781888
Atomization energy at 298.15 K (kcal/mol): -1592.22251133
Atomization enthalpy at 298.15 K (kcal/mol): -1601.112431333
Atomization free energy at 298.15 K (kcal/mol): -1473.503456111