Molecule SMILES: C1C2CC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.51992, 3.08551, 2.41187
Dipole moment mu (Debye): 1.5342
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 662.3392
Zero-point vibrational energy (Hartree): 0.146455
Internal energy at 0 K (Hartree): -326.667242
Internal energy at 298.15 K (Hartree): -326.662103
Enthalpy at 298.15 K (Hartree): -326.661158
Free energy at 298.15 K (Hartree): -326.696037
Heat capacity at 298.15 K (cal/mol K): 22.656
Atomization energy at 0 K (kcal/mol): -1665.10768168
Atomization energy at 298.15 K (kcal/mol): -1676.9927021401
Atomization enthalpy at 298.15 K (kcal/mol): -1686.475618148
Atomization free energy at 298.15 K (kcal/mol): -1549.682421202