Molecule SMILES: OC12CC3C1NC(=O)C23
Rotational constants A, B, C (GHz): 3.03249, 1.60461, 1.43627
Dipole moment mu (Debye): 3.7594
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 940.5375
Zero-point vibrational energy (Hartree): 0.125842
Internal energy at 0 K (Hartree): -437.872506
Internal energy at 298.15 K (Hartree): -437.865553
Enthalpy at 298.15 K (Hartree): -437.864609
Free energy at 298.15 K (Hartree): -437.903555
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1617.055552496
Atomization energy at 298.15 K (kcal/mol): -1626.913091377
Atomization enthalpy at 298.15 K (kcal/mol): -1635.80301138
Atomization free energy at 298.15 K (kcal/mol): -1506.7764933271