Molecule SMILES: OC12C3C1N1C3C(=O)C21
Rotational constants A, B, C (GHz): 3.19203, 1.77736, 1.46713
Dipole moment mu (Debye): 2.6604
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 872.3716
Zero-point vibrational energy (Hartree): 0.1012
Internal energy at 0 K (Hartree): -436.588783
Internal energy at 298.15 K (Hartree): -436.582374
Enthalpy at 298.15 K (Hartree): -436.581429
Free energy at 298.15 K (Hartree): -436.619441
Heat capacity at 298.15 K (cal/mol K): 25.891
Atomization energy at 0 K (kcal/mol): -1439.359436403
Atomization energy at 298.15 K (kcal/mol): -1447.7812346921
Atomization enthalpy at 298.15 K (kcal/mol): -1455.484535176
Atomization free energy at 298.15 K (kcal/mol): -1342.205982987