Molecule SMILES: OC1CC2C(NC=O)C12
Rotational constants A, B, C (GHz): 3.22406, 1.13813, 0.99432
Dipole moment mu (Debye): 4.9273
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1217.7988
Zero-point vibrational energy (Hartree): 0.148328
Internal energy at 0 K (Hartree): -439.075087
Internal energy at 298.15 K (Hartree): -439.066774
Enthalpy at 298.15 K (Hartree): -439.06583
Free energy at 298.15 K (Hartree): -439.108507
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1743.834333311
Atomization energy at 298.15 K (kcal/mol): -1754.61556544
Atomization enthalpy at 298.15 K (kcal/mol): -1764.691477453
Atomization free energy at 298.15 K (kcal/mol): -1621.672136209