Molecule SMILES: CC1C2COC1C2(C)C
Rotational constants A, B, C (GHz): 2.66355, 1.57869, 1.26223
Dipole moment mu (Debye): 1.5648
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1126.0936
Zero-point vibrational energy (Hartree): 0.206215
Internal energy at 0 K (Hartree): -388.27474
Internal energy at 298.15 K (Hartree): -388.265845
Enthalpy at 298.15 K (Hartree): -388.264901
Free energy at 298.15 K (Hartree): -388.307402
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -2153.7131719671
Atomization energy at 298.15 K (kcal/mol): -2168.5732125961
Atomization enthalpy at 298.15 K (kcal/mol): -2181.614104634
Atomization free energy at 298.15 K (kcal/mol): -1998.2120492041