Molecule SMILES: CC1C2OC3CC2(C)C13
Rotational constants A, B, C (GHz): 2.75522, 1.71973, 1.37144
Dipole moment mu (Debye): 1.6282
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1040.7782
Zero-point vibrational energy (Hartree): 0.183371
Internal energy at 0 K (Hartree): -387.059765
Internal energy at 298.15 K (Hartree): -387.051911
Enthalpy at 298.15 K (Hartree): -387.050966
Free energy at 298.15 K (Hartree): -387.091508
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -2019.1570446061
Atomization energy at 298.15 K (kcal/mol): -2032.893216616
Atomization enthalpy at 298.15 K (kcal/mol): -2044.747489135
Atomization free energy at 298.15 K (kcal/mol): -1876.450202844