Molecule SMILES: COC12CC1C(=O)NC2
Rotational constants A, B, C (GHz): 4.02759, 1.14498, 1.02046
Dipole moment mu (Debye): 4.4607
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1189.2128
Zero-point vibrational energy (Hartree): 0.148076
Internal energy at 0 K (Hartree): -439.103193
Internal energy at 298.15 K (Hartree): -439.094752
Enthalpy at 298.15 K (Hartree): -439.093808
Free energy at 298.15 K (Hartree): -439.136382
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1761.471101265
Atomization energy at 298.15 K (kcal/mol): -1772.1720122421
Atomization enthalpy at 298.15 K (kcal/mol): -1782.247924255
Atomization free energy at 298.15 K (kcal/mol): -1639.1639495841