Molecule SMILES: CC1(C)C2CCCOC12
Rotational constants A, B, C (GHz): 3.00786, 1.24694, 1.16481
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1220.6816
Zero-point vibrational energy (Hartree): 0.206575
Internal energy at 0 K (Hartree): -388.287959
Internal energy at 298.15 K (Hartree): -388.278827
Enthalpy at 298.15 K (Hartree): -388.277883
Free energy at 298.15 K (Hartree): -388.321339
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -2162.0082134381
Atomization energy at 298.15 K (kcal/mol): -2176.7195344341
Atomization enthalpy at 298.15 K (kcal/mol): -2189.760426472
Atomization free energy at 298.15 K (kcal/mol): -2006.9576421371