Molecule SMILES: CC1CC2(C)C3OC2C13
Rotational constants A, B, C (GHz): 2.93609, 1.56098, 1.23186
Dipole moment mu (Debye): 2.0515
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1095.6827
Zero-point vibrational energy (Hartree): 0.182938
Internal energy at 0 K (Hartree): -387.045865
Internal energy at 298.15 K (Hartree): -387.03789
Enthalpy at 298.15 K (Hartree): -387.036945
Free energy at 298.15 K (Hartree): -387.077851
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -2010.4346695061
Atomization energy at 298.15 K (kcal/mol): -2024.0949129271
Atomization enthalpy at 298.15 K (kcal/mol): -2035.949185446
Atomization free energy at 298.15 K (kcal/mol): -1867.8803124311