Molecule SMILES: CCC(C)C(=O)NC
Rotational constants A, B, C (GHz): 3.71296, 1.08191, 1.00449
Dipole moment mu (Debye): 3.3068
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1305.3584
Zero-point vibrational energy (Hartree): 0.187116
Internal energy at 0 K (Hartree): -366.308729
Internal energy at 298.15 K (Hartree): -366.298282
Enthalpy at 298.15 K (Hartree): -366.297338
Free energy at 298.15 K (Hartree): -366.345178
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -1930.2854549721
Atomization energy at 298.15 K (kcal/mol): -1942.393241127
Atomization enthalpy at 298.15 K (kcal/mol): -1954.248768664
Atomization free energy at 298.15 K (kcal/mol): -1792.665201164