Molecule SMILES: CCC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.64558, 1.03612, 0.92272
Dipole moment mu (Debye): 3.1023
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1344.1277
Zero-point vibrational energy (Hartree): 0.169964
Internal energy at 0 K (Hartree): -403.120524
Internal energy at 298.15 K (Hartree): -403.111372
Enthalpy at 298.15 K (Hartree): -403.110427
Free energy at 298.15 K (Hartree): -403.155995
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1908.6796925931
Atomization energy at 298.15 K (kcal/mol): -1920.7121776681
Atomization enthalpy at 298.15 K (kcal/mol): -1931.973454182
Atomization free energy at 298.15 K (kcal/mol): -1774.68957835