Molecule SMILES: CCCCN(C)C(=O)C
Rotational constants A, B, C (GHz): 3.08709, 0.73844, 0.65392
Dipole moment mu (Debye): 3.3876
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1855.6109
Zero-point vibrational energy (Hartree): 0.215282
Internal energy at 0 K (Hartree): -405.590899
Internal energy at 298.15 K (Hartree): -405.579264
Enthalpy at 298.15 K (Hartree): -405.57832
Free energy at 298.15 K (Hartree): -405.62906
Heat capacity at 298.15 K (cal/mol K): 40.41
Atomization energy at 0 K (kcal/mol): -2203.15899864
Atomization energy at 298.15 K (kcal/mol): -2217.1875898441
Atomization enthalpy at 298.15 K (kcal/mol): -2230.821477887
Atomization free energy at 298.15 K (kcal/mol): -2044.114960063