Molecule SMILES: CC(O)C12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.24657, 1.32808, 1.2054
Dipole moment mu (Debye): 2.0458
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1110.5626
Zero-point vibrational energy (Hartree): 0.170869
Internal energy at 0 K (Hartree): -403.078084
Internal energy at 298.15 K (Hartree): -403.069731
Enthalpy at 298.15 K (Hartree): -403.068787
Free energy at 298.15 K (Hartree): -403.110915
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1882.0482106331
Atomization energy at 298.15 K (kcal/mol): -1894.582075399
Atomization enthalpy at 298.15 K (kcal/mol): -1905.843979422
Atomization free energy at 298.15 K (kcal/mol): -1746.40147263