Molecule SMILES: C1CC(=O)C(=O)NC1
Rotational constants A, B, C (GHz): 3.01112, 2.2254, 1.33962
Dipole moment mu (Debye): 6.0137
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 877.4563
Zero-point vibrational energy (Hartree): 0.120666
Internal energy at 0 K (Hartree): -399.854777
Internal energy at 298.15 K (Hartree): -399.847674
Enthalpy at 298.15 K (Hartree): -399.84673
Free energy at 298.15 K (Hartree): -399.886573
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1509.7784963831
Atomization energy at 298.15 K (kcal/mol): -1518.652728661
Atomization enthalpy at 298.15 K (kcal/mol): -1526.950280168
Atomization free energy at 298.15 K (kcal/mol): -1409.0953048421