Molecule SMILES: CCC1(C)CNC(=O)C1
Rotational constants A, B, C (GHz): 3.43953, 1.01392, 0.97363
Dipole moment mu (Debye): 3.9048
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1337.8531
Zero-point vibrational energy (Hartree): 0.194678
Internal energy at 0 K (Hartree): -404.40952
Internal energy at 298.15 K (Hartree): -404.400029
Enthalpy at 298.15 K (Hartree): -404.399085
Free energy at 298.15 K (Hartree): -404.443554
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -2089.684663643
Atomization energy at 298.15 K (kcal/mol): -2103.2815286551
Atomization enthalpy at 298.15 K (kcal/mol): -2115.729424688
Atomization free energy at 298.15 K (kcal/mol): -1941.4218571951