Molecule SMILES: COC12CC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.57795, 1.74284, 1.30539
Dipole moment mu (Debye): 3.2246
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1012.7765
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -439.083553
Internal energy at 298.15 K (Hartree): -439.075629
Enthalpy at 298.15 K (Hartree): -439.074685
Free energy at 298.15 K (Hartree): -439.115837
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1749.1468245051
Atomization energy at 298.15 K (kcal/mol): -1760.172157635
Atomization enthalpy at 298.15 K (kcal/mol): -1770.248069648
Atomization free energy at 298.15 K (kcal/mol): -1626.271777179