Molecule SMILES: CC1=CC(=O)N(C1)C
Rotational constants A, B, C (GHz): 3.88544, 1.65352, 1.18563
Dipole moment mu (Debye): 4.4373
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1013.1957
Zero-point vibrational energy (Hartree): 0.1422
Internal energy at 0 K (Hartree): -363.922029
Internal energy at 298.15 K (Hartree): -363.913821
Enthalpy at 298.15 K (Hartree): -363.912877
Free energy at 298.15 K (Hartree): -363.954641
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1688.3129645
Atomization energy at 298.15 K (kcal/mol): -1698.27153233
Atomization enthalpy at 298.15 K (kcal/mol): -1707.755075847
Atomization free energy at 298.15 K (kcal/mol): -1575.026882203