Molecule SMILES: C1C2CC11CCC3C1N23
Rotational constants A, B, C (GHz): 3.03684, 2.0425, 1.68967
Dipole moment mu (Debye): 1.8917
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 886.0395
Zero-point vibrational energy (Hartree): 0.173845
Internal energy at 0 K (Hartree): -365.876057
Internal energy at 298.15 K (Hartree): -365.869727
Enthalpy at 298.15 K (Hartree): -365.868782
Free energy at 298.15 K (Hartree): -365.906075
Heat capacity at 298.15 K (cal/mol K): 28.496
Atomization energy at 0 K (kcal/mol): -1891.9503026531
Atomization energy at 298.15 K (kcal/mol): -1905.7542456351
Atomization enthalpy at 298.15 K (kcal/mol): -1917.015522149
Atomization free energy at 298.15 K (kcal/mol): -1754.7944055051