Molecule SMILES: CC1(C)C2C3OC2C13C
Rotational constants A, B, C (GHz): 2.5369, 1.57305, 1.42355
Dipole moment mu (Debye): 2.0312
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1061.8229
Zero-point vibrational energy (Hartree): 0.180116
Internal energy at 0 K (Hartree): -387.009666
Internal energy at 298.15 K (Hartree): -387.000837
Enthalpy at 298.15 K (Hartree): -386.999892
Free energy at 298.15 K (Hartree): -387.042272
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1987.719471215
Atomization energy at 298.15 K (kcal/mol): -2000.8438219501
Atomization enthalpy at 298.15 K (kcal/mol): -2012.698094469
Atomization free energy at 298.15 K (kcal/mol): -1845.5541697201