Molecule SMILES: COC1(C)CCCO1
Rotational constants A, B, C (GHz): 3.21127, 1.74934, 1.55705
Dipole moment mu (Debye): 0.5004
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 948.2129
Zero-point vibrational energy (Hartree): 0.176803
Internal energy at 0 K (Hartree): -386.153576
Internal energy at 298.15 K (Hartree): -386.145008
Enthalpy at 298.15 K (Hartree): -386.144064
Free energy at 298.15 K (Hartree): -386.186784
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1845.19648959
Atomization energy at 298.15 K (kcal/mol): -1857.594812412
Atomization enthalpy at 298.15 K (kcal/mol): -1868.857343944
Atomization free energy at 298.15 K (kcal/mol): -1712.2800432461