Molecule SMILES: CCCCC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.07138, 0.64713, 0.57019
Dipole moment mu (Debye): 3.3215
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 2039.7348
Zero-point vibrational energy (Hartree): 0.215114
Internal energy at 0 K (Hartree): -405.589486
Internal energy at 298.15 K (Hartree): -405.577699
Enthalpy at 298.15 K (Hartree): -405.576755
Free energy at 298.15 K (Hartree): -405.628065
Heat capacity at 298.15 K (cal/mol K): 40.44
Atomization energy at 0 K (kcal/mol): -2202.2723284231
Atomization energy at 298.15 K (kcal/mol): -2216.2055382591
Atomization enthalpy at 298.15 K (kcal/mol): -2229.839426302
Atomization free energy at 298.15 K (kcal/mol): -2043.4905886081