Molecule SMILES: CC12NC1(CO)C1NC21
Rotational constants A, B, C (GHz): 2.49642, 1.47843, 1.17506
Dipole moment mu (Debye): 2.7831
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1117.7437
Zero-point vibrational energy (Hartree): 0.159565
Internal energy at 0 K (Hartree): -419.126753
Internal energy at 298.15 K (Hartree): -419.11816
Enthalpy at 298.15 K (Hartree): -419.117216
Free energy at 298.15 K (Hartree): -419.160066
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1763.98427481
Atomization energy at 298.15 K (kcal/mol): -1775.478357163
Atomization enthalpy at 298.15 K (kcal/mol): -1786.147265181
Atomization free energy at 298.15 K (kcal/mol): -1635.017370112