Molecule SMILES: CCC1(CC1)OCCO
Rotational constants A, B, C (GHz): 2.31133, 1.09124, 0.86809
Dipole moment mu (Debye): 2.0382
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1451.2836
Zero-point vibrational energy (Hartree): 0.203967
Internal energy at 0 K (Hartree): -425.405123
Internal energy at 298.15 K (Hartree): -425.39473
Enthalpy at 298.15 K (Hartree): -425.393786
Free energy at 298.15 K (Hartree): -425.441103
Heat capacity at 298.15 K (cal/mol K): 38.49
Atomization energy at 0 K (kcal/mol): -2098.8538251511
Atomization energy at 298.15 K (kcal/mol): -2112.773229789
Atomization enthalpy at 298.15 K (kcal/mol): -2125.814121827
Atomization free energy at 298.15 K (kcal/mol): -1945.1787535781