Molecule SMILES: CCC(=O)C(C)C1CN1
Rotational constants A, B, C (GHz): 2.51823, 1.02319, 0.84045
Dipole moment mu (Debye): 3.0598
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1482.7322
Zero-point vibrational energy (Hartree): 0.192164
Internal energy at 0 K (Hartree): -404.347154
Internal energy at 298.15 K (Hartree): -404.336581
Enthalpy at 298.15 K (Hartree): -404.335637
Free energy at 298.15 K (Hartree): -404.383962
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -2050.5494373491
Atomization energy at 298.15 K (kcal/mol): -2063.4673376231
Atomization enthalpy at 298.15 K (kcal/mol): -2075.915233656
Atomization free energy at 298.15 K (kcal/mol): -1904.027340867