Molecule SMILES: COC1(C)CCCCO1
Rotational constants A, B, C (GHz): 2.44022, 1.38293, 1.26468
Dipole moment mu (Debye): 0.1871
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1179.8433
Zero-point vibrational energy (Hartree): 0.205923
Internal energy at 0 K (Hartree): -425.445256
Internal energy at 298.15 K (Hartree): -425.435856
Enthalpy at 298.15 K (Hartree): -425.434912
Free energy at 298.15 K (Hartree): -425.478789
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -2124.037643848
Atomization energy at 298.15 K (kcal/mol): -2138.580164923
Atomization enthalpy at 298.15 K (kcal/mol): -2151.621056961
Atomization free energy at 298.15 K (kcal/mol): -1968.8270577521