Molecule SMILES: COC1(CC1)CCCO
Rotational constants A, B, C (GHz): 2.76417, 0.79441, 0.69475
Dipole moment mu (Debye): 2.3331
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1715.1707
Zero-point vibrational energy (Hartree): 0.203265
Internal energy at 0 K (Hartree): -425.396602
Internal energy at 298.15 K (Hartree): -425.385765
Enthalpy at 298.15 K (Hartree): -425.384821
Free energy at 298.15 K (Hartree): -425.433282
Heat capacity at 298.15 K (cal/mol K): 38.977
Atomization energy at 0 K (kcal/mol): -2093.506820962
Atomization energy at 298.15 K (kcal/mol): -2107.1476116041
Atomization enthalpy at 298.15 K (kcal/mol): -2120.188503642
Atomization free energy at 298.15 K (kcal/mol): -1940.271005689