Molecule SMILES: CC1(CO)CCC(=O)N1
Rotational constants A, B, C (GHz): 2.50692, 1.23265, 1.09213
Dipole moment mu (Debye): 2.7235
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1212.8421
Zero-point vibrational energy (Hartree): 0.171149
Internal energy at 0 K (Hartree): -440.337611
Internal energy at 298.15 K (Hartree): -440.328359
Enthalpy at 298.15 K (Hartree): -440.327414
Free energy at 298.15 K (Hartree): -440.371581
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -1908.2278861131
Atomization energy at 298.15 K (kcal/mol): -1920.196992779
Atomization enthalpy at 298.15 K (kcal/mol): -1931.458269293
Atomization free energy at 298.15 K (kcal/mol): -1773.039857189