Molecule SMILES: CC(O)C1=NOC(=O)N1
Rotational constants A, B, C (GHz): 3.99689, 1.08074, 0.87629
Dipole moment mu (Debye): 5.0503
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1254.1476
Zero-point vibrational energy (Hartree): 0.11217
Internal energy at 0 K (Hartree): -491.106316
Internal energy at 298.15 K (Hartree): -491.097973
Enthalpy at 298.15 K (Hartree): -491.097028
Free energy at 298.15 K (Hartree): -491.139775
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1478.4934076791
Atomization energy at 298.15 K (kcal/mol): -1486.588901288
Atomization enthalpy at 298.15 K (kcal/mol): -1494.885197777
Atomization free energy at 298.15 K (kcal/mol): -1375.8479954951