Molecule SMILES: COC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.87019, 1.23872, 0.93438
Dipole moment mu (Debye): 3.6385
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1228.1522
Zero-point vibrational energy (Hartree): 0.12226
Internal energy at 0 K (Hartree): -475.030914
Internal energy at 298.15 K (Hartree): -475.021592
Enthalpy at 298.15 K (Hartree): -475.020648
Free energy at 298.15 K (Hartree): -475.066006
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1579.7821454051
Atomization energy at 298.15 K (kcal/mol): -1588.152487956
Atomization enthalpy at 298.15 K (kcal/mol): -1597.042407959
Atomization free energy at 298.15 K (kcal/mol): -1471.7840814511