Molecule SMILES: CN1C2CC1C2N1CC1
Rotational constants A, B, C (GHz): 2.95781, 1.30899, 1.10373
Dipole moment mu (Debye): 2.0944
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1195.4244
Zero-point vibrational energy (Hartree): 0.182712
Internal energy at 0 K (Hartree): -383.146746
Internal energy at 298.15 K (Hartree): -383.138433
Enthalpy at 298.15 K (Hartree): -383.137489
Free energy at 298.15 K (Hartree): -383.17979
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1912.863295096
Atomization energy at 298.15 K (kcal/mol): -1926.3108129661
Atomization enthalpy at 298.15 K (kcal/mol): -1938.165712994
Atomization free energy at 298.15 K (kcal/mol): -1770.6126523771