Molecule SMILES: COC1(CC1)CCO
Rotational constants A, B, C (GHz): 2.91985, 1.34898, 1.073
Dipole moment mu (Debye): 0.4191
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1168.8598
Zero-point vibrational energy (Hartree): 0.174941
Internal energy at 0 K (Hartree): -386.10854
Internal energy at 298.15 K (Hartree): -386.099068
Enthalpy at 298.15 K (Hartree): -386.098123
Free energy at 298.15 K (Hartree): -386.142947
Heat capacity at 298.15 K (cal/mol K): 34.117
Atomization energy at 0 K (kcal/mol): -1816.9359942661
Atomization energy at 298.15 K (kcal/mol): -1828.7670489521
Atomization enthalpy at 298.15 K (kcal/mol): -1840.028952975
Atomization free energy at 298.15 K (kcal/mol): -1684.771931213