Molecule SMILES: CC1C2C1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.10617, 1.7419, 1.03154
Dipole moment mu (Debye): 2.5731
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1127.7263
Zero-point vibrational energy (Hartree): 0.125572
Internal energy at 0 K (Hartree): -437.961594
Internal energy at 298.15 K (Hartree): -437.953913
Enthalpy at 298.15 K (Hartree): -437.952969
Free energy at 298.15 K (Hartree): -437.993821
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1672.9590742881
Atomization energy at 298.15 K (kcal/mol): -1682.3597866171
Atomization enthalpy at 298.15 K (kcal/mol): -1691.24970662
Atomization free energy at 298.15 K (kcal/mol): -1563.4192207211