Molecule SMILES: CCCCC(=O)OC=N
Rotational constants A, B, C (GHz): 6.86154, 0.5413, 0.50797
Dipole moment mu (Debye): 1.2485
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 2163.4479
Zero-point vibrational energy (Hartree): 0.168518
Internal energy at 0 K (Hartree): -440.331117
Internal energy at 298.15 K (Hartree): -440.320552
Enthalpy at 298.15 K (Hartree): -440.319607
Free energy at 298.15 K (Hartree): -440.368383
Heat capacity at 298.15 K (cal/mol K): 35.956
Atomization energy at 0 K (kcal/mol): -1904.1528426671
Atomization energy at 298.15 K (kcal/mol): -1915.2980300161
Atomization enthalpy at 298.15 K (kcal/mol): -1926.5593065301
Atomization free energy at 298.15 K (kcal/mol): -1771.0330834071