Molecule SMILES: CCC(=O)NCC(C)C
Rotational constants A, B, C (GHz): 4.13516, 0.67167, 0.66303
Dipole moment mu (Debye): 3.3626
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1881.018
Zero-point vibrational energy (Hartree): 0.215398
Internal energy at 0 K (Hartree): -405.601628
Internal energy at 298.15 K (Hartree): -405.590083
Enthalpy at 298.15 K (Hartree): -405.589139
Free energy at 298.15 K (Hartree): -405.639918
Heat capacity at 298.15 K (cal/mol K): 40.869
Atomization energy at 0 K (kcal/mol): -2209.891542701
Atomization energy at 298.15 K (kcal/mol): -2223.976609715
Atomization enthalpy at 298.15 K (kcal/mol): -2237.610497758
Atomization free energy at 298.15 K (kcal/mol): -2050.9284527851