Molecule SMILES: C1CC23C4C5C4C2C5N13
Rotational constants A, B, C (GHz): 4.01169, 1.86714, 1.66926
Dipole moment mu (Debye): 1.2851
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 855.4219
Zero-point vibrational energy (Hartree): 0.150159
Internal energy at 0 K (Hartree): -364.683313
Internal energy at 298.15 K (Hartree): -364.677474
Enthalpy at 298.15 K (Hartree): -364.676529
Free energy at 298.15 K (Hartree): -364.713011
Heat capacity at 298.15 K (cal/mol K): 26.073
Atomization energy at 0 K (kcal/mol): -1771.3443278711
Atomization energy at 298.15 K (kcal/mol): -1783.6792722841
Atomization enthalpy at 298.15 K (kcal/mol): -1793.754556788
Atomization free energy at 298.15 K (kcal/mol): -1647.3585896151