Molecule SMILES: CC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.74159, 1.90646, 1.72474
Dipole moment mu (Debye): 1.3777
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.1
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 823.4285
Zero-point vibrational energy (Hartree): 0.155661
Internal energy at 0 K (Hartree): -347.765916
Internal energy at 298.15 K (Hartree): -347.759562
Enthalpy at 298.15 K (Hartree): -347.758617
Free energy at 298.15 K (Hartree): -347.796082
Heat capacity at 298.15 K (cal/mol K): 26.002
Atomization energy at 0 K (kcal/mol): -1738.954823327
Atomization energy at 298.15 K (kcal/mol): -1750.965973096
Atomization enthalpy at 298.15 K (kcal/mol): -1761.041885109
Atomization free energy at 298.15 K (kcal/mol): -1617.756480049