Molecule SMILES: CN=C1N2CC2C11CN1
Rotational constants A, B, C (GHz): 2.47363, 1.59457, 1.10836
Dipole moment mu (Debye): 1.7276
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1130.4495
Zero-point vibrational energy (Hartree): 0.147941
Internal energy at 0 K (Hartree): -398.052254
Internal energy at 298.15 K (Hartree): -398.043944
Enthalpy at 298.15 K (Hartree): -398.043
Free energy at 298.15 K (Hartree): -398.085203
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1705.307163238
Atomization energy at 298.15 K (kcal/mol): -1716.0902778941
Atomization enthalpy at 298.15 K (kcal/mol): -1726.166189907
Atomization free energy at 298.15 K (kcal/mol): -1582.745242903