Molecule SMILES: CC1(CCNC(=O)C1)C
Rotational constants A, B, C (GHz): 2.46308, 1.36911, 1.11049
Dipole moment mu (Debye): 3.8529
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1207.0147
Zero-point vibrational energy (Hartree): 0.195427
Internal energy at 0 K (Hartree): -404.410931
Internal energy at 298.15 K (Hartree): -404.401786
Enthalpy at 298.15 K (Hartree): -404.400842
Free energy at 298.15 K (Hartree): -404.444304
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -2090.570078842
Atomization energy at 298.15 K (kcal/mol): -2104.3840619681
Atomization enthalpy at 298.15 K (kcal/mol): -2116.831958001
Atomization free energy at 298.15 K (kcal/mol): -1941.8924889451