Molecule SMILES: OC1CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.75459, 2.23153, 1.40964
Dipole moment mu (Debye): 4.4662
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 866.5411
Zero-point vibrational energy (Hartree): 0.117926
Internal energy at 0 K (Hartree): -399.767023
Internal energy at 298.15 K (Hartree): -399.759483
Enthalpy at 298.15 K (Hartree): -399.758539
Free energy at 298.15 K (Hartree): -399.7989
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1454.7120715971
Atomization energy at 298.15 K (kcal/mol): -1463.312082442
Atomization enthalpy at 298.15 K (kcal/mol): -1471.609633949
Atomization free energy at 298.15 K (kcal/mol): -1354.0797082851