Molecule SMILES: C1C2C1N1CC21
Rotational constants A, B, C (GHz): 7.69936, 4.03933, 3.91927
Dipole moment mu (Debye): 1.5349
Isotropic polarizability alpha (Bohr^3): 52.0
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 427.1373
Zero-point vibrational energy (Hartree): 0.109407
Internal energy at 0 K (Hartree): -249.257629
Internal energy at 298.15 K (Hartree): -249.253018
Enthalpy at 298.15 K (Hartree): -249.252074
Free energy at 298.15 K (Hartree): -249.285119
Heat capacity at 298.15 K (cal/mol K): 18.623
Atomization energy at 0 K (kcal/mol): -1216.110559473
Atomization energy at 298.15 K (kcal/mol): -1224.771438691
Atomization enthalpy at 298.15 K (kcal/mol): -1231.884253206
Atomization free energy at 298.15 K (kcal/mol): -1131.491598332