Molecule SMILES: OC12CNC1COC2=O
Rotational constants A, B, C (GHz): 2.27669, 1.94006, 1.43937
Dipole moment mu (Debye): 3.6231
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 940.561
Zero-point vibrational energy (Hartree): 0.125734
Internal energy at 0 K (Hartree): -475.034154
Internal energy at 298.15 K (Hartree): -475.026648
Enthalpy at 298.15 K (Hartree): -475.025704
Free energy at 298.15 K (Hartree): -475.066153
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1581.8152745651
Atomization energy at 298.15 K (kcal/mol): -1591.32517346
Atomization enthalpy at 298.15 K (kcal/mol): -1600.215093463
Atomization free energy at 298.15 K (kcal/mol): -1471.876325274