Molecule SMILES: C1CC2(O1)C1C3OC2C13
Rotational constants A, B, C (GHz): 4.05517, 1.4881, 1.36431
Dipole moment mu (Debye): 0.8674
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 964.8888
Zero-point vibrational energy (Hartree): 0.136423
Internal energy at 0 K (Hartree): -421.729672
Internal energy at 298.15 K (Hartree): -421.722869
Enthalpy at 298.15 K (Hartree): -421.721925
Free energy at 298.15 K (Hartree): -421.761044
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1676.0301033341
Atomization energy at 298.15 K (kcal/mol): -1686.870948818
Atomization enthalpy at 298.15 K (kcal/mol): -1696.353864826
Atomization free energy at 298.15 K (kcal/mol): -1559.5763556051