Molecule SMILES: CC12NC1CN1CC21
Rotational constants A, B, C (GHz): 3.5595, 2.15525, 1.78944
Dipole moment mu (Debye): 2.3723
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 814.0477
Zero-point vibrational energy (Hartree): 0.155889
Internal energy at 0 K (Hartree): -343.939341
Internal energy at 298.15 K (Hartree): -343.932576
Enthalpy at 298.15 K (Hartree): -343.931632
Free energy at 298.15 K (Hartree): -343.969739
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1686.905461813
Atomization energy at 298.15 K (kcal/mol): -1698.658077874
Atomization enthalpy at 298.15 K (kcal/mol): -1708.734617396
Atomization free energy at 298.15 K (kcal/mol): -1565.492510457