Molecule SMILES: O=CC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.66745, 1.03824, 0.89007
Dipole moment mu (Debye): 2.8038
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.1126
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1235.6177
Zero-point vibrational energy (Hartree): 0.098765
Internal energy at 0 K (Hartree): -473.85351
Internal energy at 298.15 K (Hartree): -473.844958
Enthalpy at 298.15 K (Hartree): -473.844014
Free energy at 298.15 K (Hartree): -473.888107
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1468.8021586831
Atomization energy at 298.15 K (kcal/mol): -1475.878577676
Atomization enthalpy at 298.15 K (kcal/mol): -1483.582505669
Atomization free energy at 298.15 K (kcal/mol): -1373.864439546