Molecule SMILES: CC1CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.50659, 1.77214, 1.23928
Dipole moment mu (Debye): 5.9515
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 945.1061
Zero-point vibrational energy (Hartree): 0.119209
Internal energy at 0 K (Hartree): -399.859868
Internal energy at 298.15 K (Hartree): -399.852386
Enthalpy at 298.15 K (Hartree): -399.851442
Free energy at 298.15 K (Hartree): -399.892037
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1512.9731447021
Atomization energy at 298.15 K (kcal/mol): -1521.6095510691
Atomization enthalpy at 298.15 K (kcal/mol): -1529.907102576
Atomization free energy at 298.15 K (kcal/mol): -1412.524014018