Molecule SMILES: CC(=O)NCC1CC1
Rotational constants A, B, C (GHz): 5.64354, 0.91936, 0.83306
Dipole moment mu (Debye): 3.5353
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1400.18
Zero-point vibrational energy (Hartree): 0.164783
Internal energy at 0 K (Hartree): -365.088155
Internal energy at 298.15 K (Hartree): -365.07892
Enthalpy at 298.15 K (Hartree): -365.077976
Free energy at 298.15 K (Hartree): -365.123989
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1792.21590472
Atomization energy at 298.15 K (kcal/mol): -1803.307126295
Atomization enthalpy at 298.15 K (kcal/mol): -1813.976661822
Atomization free energy at 298.15 K (kcal/mol): -1667.580694649