Molecule SMILES: OC1C2C3NC2(C=O)C13
Rotational constants A, B, C (GHz): 2.77983, 1.5808, 1.15603
Dipole moment mu (Debye): 1.9985
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1034.9375
Zero-point vibrational energy (Hartree): 0.123576
Internal energy at 0 K (Hartree): -437.785838
Internal energy at 298.15 K (Hartree): -437.77814
Enthalpy at 298.15 K (Hartree): -437.777196
Free energy at 298.15 K (Hartree): -437.818304
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1562.6706024841
Atomization energy at 298.15 K (kcal/mol): -1572.06064716
Atomization enthalpy at 298.15 K (kcal/mol): -1580.950567163
Atomization free energy at 298.15 K (kcal/mol): -1453.2807235681