Molecule SMILES: CC(C)CCCC(=O)N
Rotational constants A, B, C (GHz): 4.26796, 0.56339, 0.5128
Dipole moment mu (Debye): 3.3615
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 2189.2787
Zero-point vibrational energy (Hartree): 0.215054
Internal energy at 0 K (Hartree): -405.602269
Internal energy at 298.15 K (Hartree): -405.590499
Enthalpy at 298.15 K (Hartree): -405.589555
Free energy at 298.15 K (Hartree): -405.64121
Heat capacity at 298.15 K (cal/mol K): 41.398
Atomization energy at 0 K (kcal/mol): -2210.2937759701
Atomization energy at 298.15 K (kcal/mol): -2224.2376534591
Atomization enthalpy at 298.15 K (kcal/mol): -2237.871541502
Atomization free energy at 298.15 K (kcal/mol): -2051.7391944131