Molecule SMILES: N=COCCCCC=O
Rotational constants A, B, C (GHz): 12.06841, 0.39196, 0.38737
Dipole moment mu (Debye): 2.8613
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2661.668
Zero-point vibrational energy (Hartree): 0.168078
Internal energy at 0 K (Hartree): -440.291299
Internal energy at 298.15 K (Hartree): -440.280445
Enthalpy at 298.15 K (Hartree): -440.279501
Free energy at 298.15 K (Hartree): -440.330126
Heat capacity at 298.15 K (cal/mol K): 35.548
Atomization energy at 0 K (kcal/mol): -1879.166689305
Atomization energy at 298.15 K (kcal/mol): -1890.1305265531
Atomization enthalpy at 298.15 K (kcal/mol): -1901.392430576
Atomization free energy at 298.15 K (kcal/mol): -1747.0264715941