Molecule SMILES: OC12CC(C1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.5067, 1.4082, 1.20197
Dipole moment mu (Debye): 3.6213
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1039.093
Zero-point vibrational energy (Hartree): 0.149772
Internal energy at 0 K (Hartree): -439.118496
Internal energy at 298.15 K (Hartree): -439.110873
Enthalpy at 298.15 K (Hartree): -439.109929
Free energy at 298.15 K (Hartree): -439.150217
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1771.0738714921
Atomization energy at 298.15 K (kcal/mol): -1782.2880848311
Atomization enthalpy at 298.15 K (kcal/mol): -1792.363996844
Atomization free energy at 298.15 K (kcal/mol): -1647.8455365991