Molecule SMILES: c1cnn(n1)C2CCC2
Rotational constants A, B, C (GHz): 4.9384, 1.056, 1.00879
Dipole moment mu (Debye): 0.6334
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1225.3611
Zero-point vibrational energy (Hartree): 0.151111
Internal energy at 0 K (Hartree): -398.127197
Internal energy at 298.15 K (Hartree): -398.119788
Enthalpy at 298.15 K (Hartree): -398.118843
Free energy at 298.15 K (Hartree): -398.160057
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1752.334570225
Atomization energy at 298.15 K (kcal/mol): -1763.6830704901
Atomization enthalpy at 298.15 K (kcal/mol): -1773.758354994
Atomization free energy at 298.15 K (kcal/mol): -1629.7168015891