Molecule SMILES: CC1NC1C1C(C)N1C
Rotational constants A, B, C (GHz): 2.67082, 1.08323, 0.91559
Dipole moment mu (Debye): 2.572
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1412.5216
Zero-point vibrational energy (Hartree): 0.204492
Internal energy at 0 K (Hartree): -384.412532
Internal energy at 298.15 K (Hartree): -384.40213
Enthalpy at 298.15 K (Hartree): -384.401186
Free energy at 298.15 K (Hartree): -384.448845
Heat capacity at 298.15 K (cal/mol K): 38.026
Atomization energy at 0 K (kcal/mol): -2079.303782256
Atomization energy at 298.15 K (kcal/mol): -2093.2175393131
Atomization enthalpy at 298.15 K (kcal/mol): -2106.258431351
Atomization free energy at 298.15 K (kcal/mol): -1925.733504686