Molecule SMILES: CC1(C)C2C3OC2C13
Rotational constants A, B, C (GHz): 4.39928, 1.876, 1.59552
Dipole moment mu (Debye): 2.0589
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 853.5102
Zero-point vibrational energy (Hartree): 0.152572
Internal energy at 0 K (Hartree): -347.712072
Internal energy at 298.15 K (Hartree): -347.704935
Enthalpy at 298.15 K (Hartree): -347.703991
Free energy at 298.15 K (Hartree): -347.742807
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1705.167228731
Atomization energy at 298.15 K (kcal/mol): -1716.687038953
Atomization enthalpy at 298.15 K (kcal/mol): -1726.763578475
Atomization free energy at 298.15 K (kcal/mol): -1584.3259380741