Molecule SMILES: CC(O)C1CC1NC=O
Rotational constants A, B, C (GHz): 3.47544, 0.91313, 0.78733
Dipole moment mu (Debye): 4.3812
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1474.6847
Zero-point vibrational energy (Hartree): 0.169872
Internal energy at 0 K (Hartree): -440.296593
Internal energy at 298.15 K (Hartree): -440.286783
Enthalpy at 298.15 K (Hartree): -440.285839
Free energy at 298.15 K (Hartree): -440.331966
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -1882.488721951
Atomization energy at 298.15 K (kcal/mol): -1894.107678595
Atomization enthalpy at 298.15 K (kcal/mol): -1905.369582618
Atomization free energy at 298.15 K (kcal/mol): -1748.1810881541