Molecule SMILES: CCC1C(C2CN2)N1C
Rotational constants A, B, C (GHz): 2.80178, 1.00202, 0.85578
Dipole moment mu (Debye): 0.547
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1476.6347
Zero-point vibrational energy (Hartree): 0.205319
Internal energy at 0 K (Hartree): -384.408088
Internal energy at 298.15 K (Hartree): -384.397974
Enthalpy at 298.15 K (Hartree): -384.39703
Free energy at 298.15 K (Hartree): -384.443631
Heat capacity at 298.15 K (cal/mol K): 37.114
Atomization energy at 0 K (kcal/mol): -2076.5151322601
Atomization energy at 298.15 K (kcal/mol): -2090.6096119091
Atomization enthalpy at 298.15 K (kcal/mol): -2103.650503947
Atomization free energy at 298.15 K (kcal/mol): -1922.4616727601