Molecule SMILES: N=C1CCCCCCO1
Rotational constants A, B, C (GHz): 2.08848, 1.61157, 1.11914
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1185.3561
Zero-point vibrational energy (Hartree): 0.197222
Internal energy at 0 K (Hartree): -404.370163
Internal energy at 298.15 K (Hartree): -404.361637
Enthalpy at 298.15 K (Hartree): -404.360693
Free energy at 298.15 K (Hartree): -404.403371
Heat capacity at 298.15 K (cal/mol K): 33.424
Atomization energy at 0 K (kcal/mol): -2064.98779193
Atomization energy at 298.15 K (kcal/mol): -2079.190203127
Atomization enthalpy at 298.15 K (kcal/mol): -2091.63809916
Atomization free energy at 298.15 K (kcal/mol): -1916.206663048