Molecule SMILES: C1CC1C1NC1C1CN1
Rotational constants A, B, C (GHz): 3.29344, 1.14409, 0.98503
Dipole moment mu (Debye): 2.6705
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1277.7223
Zero-point vibrational energy (Hartree): 0.184384
Internal energy at 0 K (Hartree): -383.197687
Internal energy at 298.15 K (Hartree): -383.189014
Enthalpy at 298.15 K (Hartree): -383.18807
Free energy at 298.15 K (Hartree): -383.231907
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1944.829231065
Atomization energy at 298.15 K (kcal/mol): -1958.0508456951
Atomization enthalpy at 298.15 K (kcal/mol): -1969.905745723
Atomization free energy at 298.15 K (kcal/mol): -1803.31653893