Molecule SMILES: CC12NC1C(C)(O)C2=O
Rotational constants A, B, C (GHz): 2.45703, 1.50997, 1.28027
Dipole moment mu (Debye): 3.0886
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1080.4024
Zero-point vibrational energy (Hartree): 0.144363
Internal energy at 0 K (Hartree): -439.056601
Internal energy at 298.15 K (Hartree): -439.046975
Enthalpy at 298.15 K (Hartree): -439.046031
Free energy at 298.15 K (Hartree): -439.090783
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1732.234201937
Atomization energy at 298.15 K (kcal/mol): -1742.191514749
Atomization enthalpy at 298.15 K (kcal/mol): -1752.267426762
Atomization free energy at 298.15 K (kcal/mol): -1610.550166693