Molecule SMILES: CCCCN(CC)C=O
Rotational constants A, B, C (GHz): 2.84553, 0.68805, 0.60219
Dipole moment mu (Debye): 3.9232
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1966.7794
Zero-point vibrational energy (Hartree): 0.215932
Internal energy at 0 K (Hartree): -405.58743
Internal energy at 298.15 K (Hartree): -405.576106
Enthalpy at 298.15 K (Hartree): -405.575162
Free energy at 298.15 K (Hartree): -405.625594
Heat capacity at 298.15 K (cal/mol K): 39.528
Atomization energy at 0 K (kcal/mol): -2200.982169919
Atomization energy at 298.15 K (kcal/mol): -2215.205916422
Atomization enthalpy at 298.15 K (kcal/mol): -2228.839804465
Atomization free energy at 298.15 K (kcal/mol): -2041.940013869