Molecule SMILES: C1CC1(CC=O)C(=O)N
Rotational constants A, B, C (GHz): 2.44766, 1.27357, 0.97679
Dipole moment mu (Debye): 4.7084
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1227.5951
Zero-point vibrational energy (Hartree): 0.145678
Internal energy at 0 K (Hartree): -439.116061
Internal energy at 298.15 K (Hartree): -439.106357
Enthalpy at 298.15 K (Hartree): -439.105413
Free energy at 298.15 K (Hartree): -439.151801
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1769.545887077
Atomization energy at 298.15 K (kcal/mol): -1779.4542541871
Atomization enthalpy at 298.15 K (kcal/mol): -1789.5301662
Atomization free energy at 298.15 K (kcal/mol): -1648.839510855