Molecule SMILES: N=C1CCCCOCO1
Rotational constants A, B, C (GHz): 2.23209, 1.61283, 1.12386
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1136.1404
Zero-point vibrational energy (Hartree): 0.173433
Internal energy at 0 K (Hartree): -440.292469
Internal energy at 298.15 K (Hartree): -440.284207
Enthalpy at 298.15 K (Hartree): -440.283263
Free energy at 298.15 K (Hartree): -440.325588
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1879.900874835
Atomization energy at 298.15 K (kcal/mol): -1892.491215411
Atomization enthalpy at 298.15 K (kcal/mol): -1903.753119434
Atomization free energy at 298.15 K (kcal/mol): -1744.178835752