Molecule SMILES: CCC1(CC1)COC
Rotational constants A, B, C (GHz): 2.60811, 1.45816, 1.09672
Dipole moment mu (Debye): 0.8957
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1202.9556
Zero-point vibrational energy (Hartree): 0.198674
Internal energy at 0 K (Hartree): -350.186755
Internal energy at 298.15 K (Hartree): -350.177048
Enthalpy at 298.15 K (Hartree): -350.176104
Free energy at 298.15 K (Hartree): -350.221669
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -2002.34984355
Atomization energy at 298.15 K (kcal/mol): -2015.8111666181
Atomization enthalpy at 298.15 K (kcal/mol): -2028.25969016
Atomization free energy at 298.15 K (kcal/mol): -1857.3889894601