Molecule SMILES: CCC12C(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.13457, 1.54456, 1.2589
Dipole moment mu (Debye): 4.5693
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1103.6559
Zero-point vibrational energy (Hartree): 0.146825
Internal energy at 0 K (Hartree): -439.07592
Internal energy at 298.15 K (Hartree): -439.067011
Enthalpy at 298.15 K (Hartree): -439.066067
Free energy at 298.15 K (Hartree): -439.109627
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1744.3570483081
Atomization energy at 298.15 K (kcal/mol): -1754.764285073
Atomization enthalpy at 298.15 K (kcal/mol): -1764.840197086
Atomization free energy at 298.15 K (kcal/mol): -1622.374946289