Molecule SMILES: CC12NC(C1O)C2C=O
Rotational constants A, B, C (GHz): 2.39523, 1.4242, 1.24336
Dipole moment mu (Debye): 3.7836
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1093.7735
Zero-point vibrational energy (Hartree): 0.146532
Internal energy at 0 K (Hartree): -439.023904
Internal energy at 298.15 K (Hartree): -439.015356
Enthalpy at 298.15 K (Hartree): -439.014412
Free energy at 298.15 K (Hartree): -439.057209
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -1711.7165401641
Atomization energy at 298.15 K (kcal/mol): -1722.350307678
Atomization enthalpy at 298.15 K (kcal/mol): -1732.426219691
Atomization free energy at 298.15 K (kcal/mol): -1589.482179527