Molecule SMILES: CCC(CC)C(=O)NC
Rotational constants A, B, C (GHz): 2.43236, 0.95759, 0.84621
Dipole moment mu (Debye): 3.2548
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1562.6233
Zero-point vibrational energy (Hartree): 0.215669
Internal energy at 0 K (Hartree): -405.595126
Internal energy at 298.15 K (Hartree): -405.583435
Enthalpy at 298.15 K (Hartree): -405.582491
Free energy at 298.15 K (Hartree): -405.633085
Heat capacity at 298.15 K (cal/mol K): 40.896
Atomization energy at 0 K (kcal/mol): -2205.8114791831
Atomization energy at 298.15 K (kcal/mol): -2219.8049298831
Atomization enthalpy at 298.15 K (kcal/mol): -2233.438817926
Atomization free energy at 298.15 K (kcal/mol): -2046.6406837881