Molecule SMILES: CCC1CCCCOC1
Rotational constants A, B, C (GHz): 2.70058, 1.07626, 0.84808
Dipole moment mu (Debye): 1.2498
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1482.8143
Zero-point vibrational energy (Hartree): 0.230762
Internal energy at 0 K (Hartree): -389.501379
Internal energy at 298.15 K (Hartree): -389.491648
Enthalpy at 298.15 K (Hartree): -389.490703
Free energy at 298.15 K (Hartree): -389.536405
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -2295.5885643041
Atomization energy at 298.15 K (kcal/mol): -2311.7011128971
Atomization enthalpy at 298.15 K (kcal/mol): -2325.927369436
Atomization free energy at 298.15 K (kcal/mol): -2128.1999110451