Molecule SMILES: CC1NC1CN1CC1
Rotational constants A, B, C (GHz): 4.91788, 1.09961, 1.03234
Dipole moment mu (Debye): 0.8509
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1219.34
Zero-point vibrational energy (Hartree): 0.177372
Internal energy at 0 K (Hartree): -345.125399
Internal energy at 298.15 K (Hartree): -345.11689
Enthalpy at 298.15 K (Hartree): -345.115946
Free energy at 298.15 K (Hartree): -345.158862
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1803.315911421
Atomization energy at 298.15 K (kcal/mol): -1815.7512572741
Atomization enthalpy at 298.15 K (kcal/mol): -1827.013788806
Atomization free energy at 298.15 K (kcal/mol): -1670.455313378