Molecule SMILES: CC(O)C12CC1NC2=O
Rotational constants A, B, C (GHz): 2.5811, 1.46682, 1.07463
Dipole moment mu (Debye): 2.9437
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1134.0522
Zero-point vibrational energy (Hartree): 0.146858
Internal energy at 0 K (Hartree): -439.077601
Internal energy at 298.15 K (Hartree): -439.068819
Enthalpy at 298.15 K (Hartree): -439.067875
Free energy at 298.15 K (Hartree): -439.11108
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1745.4118909371
Atomization energy at 298.15 K (kcal/mol): -1755.8988213451
Atomization enthalpy at 298.15 K (kcal/mol): -1765.974733358
Atomization free energy at 298.15 K (kcal/mol): -1623.2867168661