Molecule SMILES: CC1CCNC(C)C1=O
Rotational constants A, B, C (GHz): 2.18713, 1.60495, 0.9914
Dipole moment mu (Debye): 3.0488
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1253.5267
Zero-point vibrational energy (Hartree): 0.194884
Internal energy at 0 K (Hartree): -404.383099
Internal energy at 298.15 K (Hartree): -404.373771
Enthalpy at 298.15 K (Hartree): -404.372827
Free energy at 298.15 K (Hartree): -404.416942
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -2073.1052483541
Atomization energy at 298.15 K (kcal/mol): -2086.804397333
Atomization enthalpy at 298.15 K (kcal/mol): -2099.252293366
Atomization free energy at 298.15 K (kcal/mol): -1924.722587687