Molecule SMILES: CC12NC1C(CO)C2=O
Rotational constants A, B, C (GHz): 3.14593, 1.24909, 0.99605
Dipole moment mu (Debye): 4.5383
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1206.9477
Zero-point vibrational energy (Hartree): 0.146472
Internal energy at 0 K (Hartree): -439.052725
Internal energy at 298.15 K (Hartree): -439.043699
Enthalpy at 298.15 K (Hartree): -439.042754
Free energy at 298.15 K (Hartree): -439.086588
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1729.8019770531
Atomization energy at 298.15 K (kcal/mol): -1740.1357952651
Atomization enthalpy at 298.15 K (kcal/mol): -1750.211079769
Atomization free energy at 298.15 K (kcal/mol): -1607.917766438