Molecule SMILES: CCCCOC(=N)CO
Rotational constants A, B, C (GHz): 6.58848, 0.50753, 0.47821
Dipole moment mu (Debye): 2.4182
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 2316.9626
Zero-point vibrational energy (Hartree): 0.191945
Internal energy at 0 K (Hartree): -441.495171
Internal energy at 298.15 K (Hartree): -441.483834
Enthalpy at 298.15 K (Hartree): -441.48289
Free energy at 298.15 K (Hartree): -441.533382
Heat capacity at 298.15 K (cal/mol K): 38.657
Atomization energy at 0 K (kcal/mol): -2006.7555842391
Atomization energy at 298.15 K (kcal/mol): -2019.193440128
Atomization enthalpy at 298.15 K (kcal/mol): -2031.641336161
Atomization free energy at 298.15 K (kcal/mol): -1860.8578592121