Molecule SMILES: CCC(C=O)C1NC1C
Rotational constants A, B, C (GHz): 2.17787, 1.10654, 0.85091
Dipole moment mu (Debye): 2.922
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1464.3255
Zero-point vibrational energy (Hartree): 0.191779
Internal energy at 0 K (Hartree): -404.338799
Internal energy at 298.15 K (Hartree): -404.328104
Enthalpy at 298.15 K (Hartree): -404.32716
Free energy at 298.15 K (Hartree): -404.376048
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -2045.3065996541
Atomization energy at 298.15 K (kcal/mol): -2058.14794383
Atomization enthalpy at 298.15 K (kcal/mol): -2070.595839863
Atomization free energy at 298.15 K (kcal/mol): -1899.0612346411