Molecule SMILES: CC1C(CO)C(=O)N1C
Rotational constants A, B, C (GHz): 2.32586, 1.37993, 0.94778
Dipole moment mu (Debye): 4.6222
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1273.8121
Zero-point vibrational energy (Hartree): 0.170177
Internal energy at 0 K (Hartree): -440.309682
Internal energy at 298.15 K (Hartree): -440.299754
Enthalpy at 298.15 K (Hartree): -440.29881
Free energy at 298.15 K (Hartree): -440.344712
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1890.7021872521
Atomization energy at 298.15 K (kcal/mol): -1902.247097834
Atomization enthalpy at 298.15 K (kcal/mol): -1913.5090018571
Atomization free energy at 298.15 K (kcal/mol): -1756.179317868