Molecule SMILES: CC1(CC1)C1OC2CC12
Rotational constants A, B, C (GHz): 3.05582, 1.3687, 1.14213
Dipole moment mu (Debye): 1.4716
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1155.286
Zero-point vibrational energy (Hartree): 0.182184
Internal energy at 0 K (Hartree): -387.032392
Internal energy at 298.15 K (Hartree): -387.023961
Enthalpy at 298.15 K (Hartree): -387.023017
Free energy at 298.15 K (Hartree): -387.065272
Heat capacity at 298.15 K (cal/mol K): 33.449
Atomization energy at 0 K (kcal/mol): -2001.9802407491
Atomization energy at 298.15 K (kcal/mol): -2015.3543400661
Atomization enthalpy at 298.15 K (kcal/mol): -2027.209240094
Atomization free energy at 298.15 K (kcal/mol): -1859.9868767201