Molecule SMILES: OC12CC(C1)NC(=O)C2
Rotational constants A, B, C (GHz): 2.94994, 1.52165, 1.19905
Dipole moment mu (Debye): 2.9289
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1041.1742
Zero-point vibrational energy (Hartree): 0.149139
Internal energy at 0 K (Hartree): -439.117842
Internal energy at 298.15 K (Hartree): -439.11015
Enthalpy at 298.15 K (Hartree): -439.109205
Free energy at 298.15 K (Hartree): -439.149756
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1770.663480606
Atomization energy at 298.15 K (kcal/mol): -1781.834395824
Atomization enthalpy at 298.15 K (kcal/mol): -1791.909680328
Atomization free energy at 298.15 K (kcal/mol): -1647.5562549501