Molecule SMILES: CCC1CCCCO1
Rotational constants A, B, C (GHz): 3.99234, 1.38046, 1.10692
Dipole moment mu (Debye): 1.1829
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1153.6552
Zero-point vibrational energy (Hartree): 0.201949
Internal energy at 0 K (Hartree): -350.229994
Internal energy at 298.15 K (Hartree): -350.221684
Enthalpy at 298.15 K (Hartree): -350.22074
Free energy at 298.15 K (Hartree): -350.26256
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -2029.482705201
Atomization energy at 298.15 K (kcal/mol): -2043.8206583421
Atomization enthalpy at 298.15 K (kcal/mol): -2056.269181884
Atomization free energy at 298.15 K (kcal/mol): -1883.0484599791