Molecule SMILES: CC1CC(=O)NC(=O)C1
Rotational constants A, B, C (GHz): 1.91757, 1.67787, 0.92753
Dipole moment mu (Debye): 3.2152
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1231.8504
Zero-point vibrational energy (Hartree): 0.14896
Internal energy at 0 K (Hartree): -439.182465
Internal energy at 298.15 K (Hartree): -439.174142
Enthalpy at 298.15 K (Hartree): -439.173198
Free energy at 298.15 K (Hartree): -439.215577
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1811.214994713
Atomization energy at 298.15 K (kcal/mol): -1821.9899517521
Atomization enthalpy at 298.15 K (kcal/mol): -1832.0658637651
Atomization free energy at 298.15 K (kcal/mol): -1688.859524839