Molecule SMILES: C1C2C3CN4C1C4C23
Rotational constants A, B, C (GHz): 3.26376, 3.09736, 2.5291
Dipole moment mu (Debye): 1.6339
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 662.0808
Zero-point vibrational energy (Hartree): 0.146968
Internal energy at 0 K (Hartree): -326.714006
Internal energy at 298.15 K (Hartree): -326.708822
Enthalpy at 298.15 K (Hartree): -326.707878
Free energy at 298.15 K (Hartree): -326.742848
Heat capacity at 298.15 K (cal/mol K): 22.739
Atomization energy at 0 K (kcal/mol): -1694.452512556
Atomization energy at 298.15 K (kcal/mol): -1706.309295111
Atomization enthalpy at 298.15 K (kcal/mol): -1715.792838628
Atomization free energy at 298.15 K (kcal/mol): -1579.056745001