Molecule SMILES: C1CC2C3C4C1C4N23
Rotational constants A, B, C (GHz): 3.43658, 2.96159, 2.08983
Dipole moment mu (Debye): 1.7144
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 705.2124
Zero-point vibrational energy (Hartree): 0.14588
Internal energy at 0 K (Hartree): -326.657812
Internal energy at 298.15 K (Hartree): -326.652133
Enthalpy at 298.15 K (Hartree): -326.651188
Free energy at 298.15 K (Hartree): -326.687323
Heat capacity at 298.15 K (cal/mol K): 23.846
Atomization energy at 0 K (kcal/mol): -1659.19027181
Atomization energy at 298.15 K (kcal/mol): -1670.7364374101
Atomization enthalpy at 298.15 K (kcal/mol): -1680.219353418
Atomization free energy at 298.15 K (kcal/mol): -1544.2143077761