Molecule SMILES: CC1(CCN1C(=O)N)C
Rotational constants A, B, C (GHz): 2.40606, 1.4292, 1.12767
Dipole moment mu (Debye): 3.5462
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1186.3771
Zero-point vibrational energy (Hartree): 0.181925
Internal energy at 0 K (Hartree): -420.447839
Internal energy at 298.15 K (Hartree): -420.437946
Enthalpy at 298.15 K (Hartree): -420.437002
Free energy at 298.15 K (Hartree): -420.482364
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -1965.12600967
Atomization energy at 298.15 K (kcal/mol): -1977.5814358111
Atomization enthalpy at 298.15 K (kcal/mol): -1989.4363358391
Atomization free energy at 298.15 K (kcal/mol): -1823.5486841081