Molecule SMILES: CC(=O)C12CC1OC2=N
Rotational constants A, B, C (GHz): 2.60198, 1.60464, 1.10512
Dipole moment mu (Debye): 1.3565
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1074.1657
Zero-point vibrational energy (Hartree): 0.122582
Internal energy at 0 K (Hartree): -437.87827
Internal energy at 298.15 K (Hartree): -437.869901
Enthalpy at 298.15 K (Hartree): -437.868957
Free energy at 298.15 K (Hartree): -437.911806
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1620.6725143721
Atomization energy at 298.15 K (kcal/mol): -1629.6415005091
Atomization enthalpy at 298.15 K (kcal/mol): -1638.531420512
Atomization free energy at 298.15 K (kcal/mol): -1511.954070086