Molecule SMILES: C1CN1C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.68076, 1.35176, 1.28571
Dipole moment mu (Debye): 1.8616
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1008.0974
Zero-point vibrational energy (Hartree): 0.136079
Internal energy at 0 K (Hartree): -380.699721
Internal energy at 298.15 K (Hartree): -380.692834
Enthalpy at 298.15 K (Hartree): -380.69189
Free energy at 298.15 K (Hartree): -380.731272
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1633.036324199
Atomization energy at 298.15 K (kcal/mol): -1643.8244589271
Atomization enthalpy at 298.15 K (kcal/mol): -1653.307374935
Atomization free energy at 298.15 K (kcal/mol): -1516.590734087