Molecule SMILES: COC(=O)c1cnno1
Rotational constants A, B, C (GHz): 4.8069, 1.07064, 0.88048
Dipole moment mu (Debye): 3.0572
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1222.1443
Zero-point vibrational energy (Hartree): 0.08827
Internal energy at 0 K (Hartree): -489.882335
Internal energy at 298.15 K (Hartree): -489.874383
Enthalpy at 298.15 K (Hartree): -489.873439
Free energy at 298.15 K (Hartree): -489.91586
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1338.2859342641
Atomization energy at 298.15 K (kcal/mol): -1344.849678404
Atomization enthalpy at 298.15 K (kcal/mol): -1351.960610392
Atomization free energy at 298.15 K (kcal/mol): -1249.0528994461