Molecule SMILES: O=CC1C2CC(=O)NC12
Rotational constants A, B, C (GHz): 2.90393, 1.25266, 1.12098
Dipole moment mu (Debye): 3.8934
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1110.1377
Zero-point vibrational energy (Hartree): 0.125183
Internal energy at 0 K (Hartree): -437.92221
Internal energy at 298.15 K (Hartree): -437.914549
Enthalpy at 298.15 K (Hartree): -437.913605
Free energy at 298.15 K (Hartree): -437.954864
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1648.2452598321
Atomization energy at 298.15 K (kcal/mol): -1657.6585223411
Atomization enthalpy at 298.15 K (kcal/mol): -1666.548442344
Atomization free energy at 298.15 K (kcal/mol): -1538.973352608