Molecule SMILES: CC12NC1C1C2OC1=O
Rotational constants A, B, C (GHz): 4.00275, 1.36712, 1.25548
Dipole moment mu (Debye): 5.8037
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1016.3835
Zero-point vibrational energy (Hartree): 0.124481
Internal energy at 0 K (Hartree): -437.850907
Internal energy at 298.15 K (Hartree): -437.843619
Enthalpy at 298.15 K (Hartree): -437.842675
Free energy at 298.15 K (Hartree): -437.88251
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1603.5019856051
Atomization energy at 298.15 K (kcal/mol): -1613.149308971
Atomization enthalpy at 298.15 K (kcal/mol): -1622.039228974
Atomization free energy at 298.15 K (kcal/mol): -1493.5705664221