Molecule SMILES: CC12NC3(CO)C1NC23
Rotational constants A, B, C (GHz): 3.25215, 1.33141, 1.12481
Dipole moment mu (Debye): 1.9051
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1134.0987
Zero-point vibrational energy (Hartree): 0.159495
Internal energy at 0 K (Hartree): -419.092033
Internal energy at 298.15 K (Hartree): -419.08373
Enthalpy at 298.15 K (Hartree): -419.082785
Free energy at 298.15 K (Hartree): -419.124774
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1742.1971623301
Atomization energy at 298.15 K (kcal/mol): -1753.873222293
Atomization enthalpy at 298.15 K (kcal/mol): -1764.541502802
Atomization free energy at 298.15 K (kcal/mol): -1612.871322484