Molecule SMILES: NC12COCC1NC2=O
Rotational constants A, B, C (GHz): 2.41313, 1.67857, 1.45068
Dipole moment mu (Debye): 2.8069
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 975.2685
Zero-point vibrational energy (Hartree): 0.137944
Internal energy at 0 K (Hartree): -455.15962
Internal energy at 298.15 K (Hartree): -455.151665
Enthalpy at 298.15 K (Hartree): -455.15072
Free energy at 298.15 K (Hartree): -455.191994
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1648.2753802641
Atomization energy at 298.15 K (kcal/mol): -1658.392080362
Atomization enthalpy at 298.15 K (kcal/mol): -1667.874368861
Atomization free energy at 298.15 K (kcal/mol): -1531.834182715