Molecule SMILES: CC12NC1CC2N1CC1
Rotational constants A, B, C (GHz): 2.60241, 1.46993, 1.2341
Dipole moment mu (Debye): 2.3917
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1124.9799
Zero-point vibrational energy (Hartree): 0.183023
Internal energy at 0 K (Hartree): -383.191879
Internal energy at 298.15 K (Hartree): -383.18328
Enthalpy at 298.15 K (Hartree): -383.182336
Free energy at 298.15 K (Hartree): -383.225285
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1941.184658793
Atomization energy at 298.15 K (kcal/mol): -1954.4527090891
Atomization enthalpy at 298.15 K (kcal/mol): -1966.307609117
Atomization free energy at 298.15 K (kcal/mol): -1799.161174332