Molecule SMILES: CC12NC1C1(CO1)C2O
Rotational constants A, B, C (GHz): 2.84898, 1.42168, 1.23134
Dipole moment mu (Debye): 3.9014
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1083.5481
Zero-point vibrational energy (Hartree): 0.146654
Internal energy at 0 K (Hartree): -439.013917
Internal energy at 298.15 K (Hartree): -439.005532
Enthalpy at 298.15 K (Hartree): -439.004588
Free energy at 298.15 K (Hartree): -439.046631
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1705.449607781
Atomization energy at 298.15 K (kcal/mol): -1716.1856592621
Atomization enthalpy at 298.15 K (kcal/mol): -1726.261571275
Atomization free energy at 298.15 K (kcal/mol): -1582.844389325