Molecule SMILES: O=C1CC2(CN3CC23)N1
Rotational constants A, B, C (GHz): 5.03236, 1.0679, 1.0262
Dipole moment mu (Debye): 2.5911
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1167.0213
Zero-point vibrational energy (Hartree): 0.136631
Internal energy at 0 K (Hartree): -417.977862
Internal energy at 298.15 K (Hartree): -417.970342
Enthalpy at 298.15 K (Hartree): -417.969398
Free energy at 298.15 K (Hartree): -418.010111
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1670.8964522051
Atomization energy at 298.15 K (kcal/mol): -1681.2867462271
Atomization enthalpy at 298.15 K (kcal/mol): -1690.769662235
Atomization free energy at 298.15 K (kcal/mol): -1554.632839703