Molecule SMILES: C1NC11CCC11CN1
Rotational constants A, B, C (GHz): 3.06226, 2.12439, 1.56829
Dipole moment mu (Debye): 1.7594
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 871.8296
Zero-point vibrational energy (Hartree): 0.154868
Internal energy at 0 K (Hartree): -343.913929
Internal energy at 298.15 K (Hartree): -343.906599
Enthalpy at 298.15 K (Hartree): -343.905655
Free energy at 298.15 K (Hartree): -343.945872
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1670.959203105
Atomization energy at 298.15 K (kcal/mol): -1682.3572765811
Atomization enthalpy at 298.15 K (kcal/mol): -1692.433816103
Atomization free energy at 298.15 K (kcal/mol): -1550.515753154