Molecule SMILES: CCCCNC(=O)OC
Rotational constants A, B, C (GHz): 4.7622, 0.55678, 0.54931
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 2140.5391
Zero-point vibrational energy (Hartree): 0.192628
Internal energy at 0 K (Hartree): -441.537608
Internal energy at 298.15 K (Hartree): -441.526296
Enthalpy at 298.15 K (Hartree): -441.525352
Free energy at 298.15 K (Hartree): -441.576448
Heat capacity at 298.15 K (cal/mol K): 38.362
Atomization energy at 0 K (kcal/mol): -2033.385183672
Atomization energy at 298.15 K (kcal/mol): -2045.8387272861
Atomization enthalpy at 298.15 K (kcal/mol): -2058.2866233191
Atomization free energy at 298.15 K (kcal/mol): -1887.8821618061