Molecule SMILES: CC(=O)CC1CC(=O)N1
Rotational constants A, B, C (GHz): 4.49744, 0.82757, 0.75695
Dipole moment mu (Debye): 5.0916
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1501.0203
Zero-point vibrational energy (Hartree): 0.145667
Internal energy at 0 K (Hartree): -439.1343
Internal energy at 298.15 K (Hartree): -439.124936
Enthalpy at 298.15 K (Hartree): -439.123992
Free energy at 298.15 K (Hartree): -439.169736
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1780.9910237281
Atomization energy at 298.15 K (kcal/mol): -1791.1127438981
Atomization enthalpy at 298.15 K (kcal/mol): -1801.188655911
Atomization free energy at 298.15 K (kcal/mol): -1660.09388477