Molecule SMILES: CCC1(C)CC2OC12
Rotational constants A, B, C (GHz): 3.37023, 1.65242, 1.46778
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 970.7398
Zero-point vibrational energy (Hartree): 0.175852
Internal energy at 0 K (Hartree): -348.973161
Internal energy at 298.15 K (Hartree): -348.964892
Enthalpy at 298.15 K (Hartree): -348.963947
Free energy at 298.15 K (Hartree): -349.005374
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1868.6603061181
Atomization energy at 298.15 K (kcal/mol): -1881.2468816401
Atomization enthalpy at 298.15 K (kcal/mol): -1892.508785663
Atomization free energy at 298.15 K (kcal/mol): -1735.3755119911