Molecule SMILES: C1C2C3C4NC4C1CN23
Rotational constants A, B, C (GHz): 2.87842, 2.03793, 1.83368
Dipole moment mu (Debye): 1.9211
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 853.9903
Zero-point vibrational energy (Hartree): 0.165084
Internal energy at 0 K (Hartree): -382.039387
Internal energy at 298.15 K (Hartree): -382.033438
Enthalpy at 298.15 K (Hartree): -382.032494
Free energy at 298.15 K (Hartree): -382.069214
Heat capacity at 298.15 K (cal/mol K): 26.458
Atomization energy at 0 K (kcal/mol): -1845.837176279
Atomization energy at 298.15 K (kcal/mol): -1858.9910199371
Atomization enthalpy at 298.15 K (kcal/mol): -1869.659927955
Atomization free energy at 298.15 K (kcal/mol): -1714.938798879