Molecule SMILES: CCCCCOC(=O)N
Rotational constants A, B, C (GHz): 6.79814, 0.46765, 0.44362
Dipole moment mu (Debye): 2.4794
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 2464.5578
Zero-point vibrational energy (Hartree): 0.192712
Internal energy at 0 K (Hartree): -441.544129
Internal energy at 298.15 K (Hartree): -441.532984
Enthalpy at 298.15 K (Hartree): -441.53204
Free energy at 298.15 K (Hartree): -441.582272
Heat capacity at 298.15 K (cal/mol K): 38.641
Atomization energy at 0 K (kcal/mol): -2037.4771698611
Atomization energy at 298.15 K (kcal/mol): -2050.035507478
Atomization enthalpy at 298.15 K (kcal/mol): -2062.483403511
Atomization free energy at 298.15 K (kcal/mol): -1891.536774222