Molecule SMILES: CC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.5404, 1.79011, 1.25402
Dipole moment mu (Debye): 1.9064
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 928.6336
Zero-point vibrational energy (Hartree): 0.119934
Internal energy at 0 K (Hartree): -399.893404
Internal energy at 298.15 K (Hartree): -399.886064
Enthalpy at 298.15 K (Hartree): -399.88512
Free energy at 298.15 K (Hartree): -399.925547
Heat capacity at 298.15 K (cal/mol K): 26.874
Atomization energy at 0 K (kcal/mol): -1534.017286526
Atomization energy at 298.15 K (kcal/mol): -1542.742799171
Atomization enthalpy at 298.15 K (kcal/mol): -1551.040350678
Atomization free energy at 298.15 K (kcal/mol): -1433.551840608