Molecule SMILES: CCCCOC(=O)CN
Rotational constants A, B, C (GHz): 6.67176, 0.50682, 0.47916
Dipole moment mu (Debye): 2.0415
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 2332.5909
Zero-point vibrational energy (Hartree): 0.192479
Internal energy at 0 K (Hartree): -441.522792
Internal energy at 298.15 K (Hartree): -441.5114
Enthalpy at 298.15 K (Hartree): -441.510456
Free energy at 298.15 K (Hartree): -441.561622
Heat capacity at 298.15 K (cal/mol K): 38.525
Atomization energy at 0 K (kcal/mol): -2024.0880103281
Atomization energy at 298.15 K (kcal/mol): -2036.491353222
Atomization enthalpy at 298.15 K (kcal/mol): -2048.939249255
Atomization free energy at 298.15 K (kcal/mol): -1878.578713372