Molecule SMILES: CCN1CC(C)NC1=O
Rotational constants A, B, C (GHz): 2.6061, 1.23557, 0.9382
Dipole moment mu (Debye): 3.8298
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1331.3984
Zero-point vibrational energy (Hartree): 0.183739
Internal energy at 0 K (Hartree): -420.470802
Internal energy at 298.15 K (Hartree): -420.461292
Enthalpy at 298.15 K (Hartree): -420.460348
Free energy at 298.15 K (Hartree): -420.505643
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1979.535498837
Atomization energy at 298.15 K (kcal/mol): -1992.2312609251
Atomization enthalpy at 298.15 K (kcal/mol): -2004.086160953
Atomization free energy at 298.15 K (kcal/mol): -1838.1564661191