Molecule SMILES: CC(C)N1CCNC1=O
Rotational constants A, B, C (GHz): 2.65607, 1.32943, 1.11339
Dipole moment mu (Debye): 3.6917
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1207.0271
Zero-point vibrational energy (Hartree): 0.184147
Internal energy at 0 K (Hartree): -420.466117
Internal energy at 298.15 K (Hartree): -420.456832
Enthalpy at 298.15 K (Hartree): -420.455888
Free energy at 298.15 K (Hartree): -420.500133
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1976.595619172
Atomization energy at 298.15 K (kcal/mol): -1989.4325707851
Atomization enthalpy at 298.15 K (kcal/mol): -2001.287470813
Atomization free energy at 298.15 K (kcal/mol): -1834.698891529