Molecule SMILES: CCCCC1(CO)CN1
Rotational constants A, B, C (GHz): 3.2688, 0.70557, 0.64637
Dipole moment mu (Debye): 2.9626
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1857.3516
Zero-point vibrational energy (Hartree): 0.216957
Internal energy at 0 K (Hartree): -405.529069
Internal energy at 298.15 K (Hartree): -405.518515
Enthalpy at 298.15 K (Hartree): -405.517571
Free energy at 298.15 K (Hartree): -405.565348
Heat capacity at 298.15 K (cal/mol K): 38.858
Atomization energy at 0 K (kcal/mol): -2164.3601171701
Atomization energy at 298.15 K (kcal/mol): -2179.0670456031
Atomization enthalpy at 298.15 K (kcal/mol): -2192.700933646
Atomization free energy at 298.15 K (kcal/mol): -2004.135106655