Molecule SMILES: CCCC(C)C(=O)NC
Rotational constants A, B, C (GHz): 2.86703, 0.74248, 0.67711
Dipole moment mu (Debye): 3.3131
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1836.4352
Zero-point vibrational energy (Hartree): 0.215463
Internal energy at 0 K (Hartree): -405.597141
Internal energy at 298.15 K (Hartree): -405.585339
Enthalpy at 298.15 K (Hartree): -405.584395
Free energy at 298.15 K (Hartree): -405.635799
Heat capacity at 298.15 K (cal/mol K): 40.943
Atomization energy at 0 K (kcal/mol): -2207.0759098181
Atomization energy at 298.15 K (kcal/mol): -2220.9997070191
Atomization enthalpy at 298.15 K (kcal/mol): -2234.633595062
Atomization free energy at 298.15 K (kcal/mol): -2048.3437432141