Molecule SMILES: CC(O)C12NC1CC2=O
Rotational constants A, B, C (GHz): 2.57992, 1.48876, 1.08491
Dipole moment mu (Debye): 3.2256
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1131.2128
Zero-point vibrational energy (Hartree): 0.14608
Internal energy at 0 K (Hartree): -439.05642
Internal energy at 298.15 K (Hartree): -439.047438
Enthalpy at 298.15 K (Hartree): -439.046494
Free energy at 298.15 K (Hartree): -439.09024
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1732.120622808
Atomization energy at 298.15 K (kcal/mol): -1742.4820514161
Atomization enthalpy at 298.15 K (kcal/mol): -1752.557963429
Atomization free energy at 298.15 K (kcal/mol): -1610.209429306