Molecule SMILES: CC1C2C(=O)NC12C=O
Rotational constants A, B, C (GHz): 2.50839, 1.41892, 1.08025
Dipole moment mu (Debye): 3.9271
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1122.5401
Zero-point vibrational energy (Hartree): 0.122914
Internal energy at 0 K (Hartree): -437.890551
Internal energy at 298.15 K (Hartree): -437.882198
Enthalpy at 298.15 K (Hartree): -437.881253
Free energy at 298.15 K (Hartree): -437.923633
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1628.3789524011
Atomization energy at 298.15 K (kcal/mol): -1637.3579786821
Atomization enthalpy at 298.15 K (kcal/mol): -1646.2472711761
Atomization free energy at 298.15 K (kcal/mol): -1519.375619029