Molecule SMILES: CCC(=O)NC1CC1
Rotational constants A, B, C (GHz): 6.04415, 0.93484, 0.88691
Dipole moment mu (Debye): 3.3851
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1370.0316
Zero-point vibrational energy (Hartree): 0.164518
Internal energy at 0 K (Hartree): -365.085376
Internal energy at 298.15 K (Hartree): -365.076146
Enthalpy at 298.15 K (Hartree): -365.075202
Free energy at 298.15 K (Hartree): -365.121379
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1790.472057209
Atomization energy at 298.15 K (kcal/mol): -1801.566416329
Atomization enthalpy at 298.15 K (kcal/mol): -1812.235951856
Atomization free energy at 298.15 K (kcal/mol): -1665.942896159