Molecule SMILES: CCC1CCCCCO1
Rotational constants A, B, C (GHz): 2.69661, 1.12775, 0.88039
Dipole moment mu (Debye): 1.1448
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1445.9103
Zero-point vibrational energy (Hartree): 0.230543
Internal energy at 0 K (Hartree): -389.508121
Internal energy at 298.15 K (Hartree): -389.498457
Enthalpy at 298.15 K (Hartree): -389.497513
Free energy at 298.15 K (Hartree): -389.542688
Heat capacity at 298.15 K (cal/mol K): 36.972
Atomization energy at 0 K (kcal/mol): -2299.8192299821
Atomization energy at 298.15 K (kcal/mol): -2315.9738216781
Atomization enthalpy at 298.15 K (kcal/mol): -2330.200705726
Atomization free energy at 298.15 K (kcal/mol): -2132.1425500921