Molecule SMILES: CC1C2CCC(C)OC12
Rotational constants A, B, C (GHz): 2.60087, 1.34256, 1.18926
Dipole moment mu (Debye): 1.2444
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1206.7275
Zero-point vibrational energy (Hartree): 0.206774
Internal energy at 0 K (Hartree): -388.292469
Internal energy at 298.15 K (Hartree): -388.283424
Enthalpy at 298.15 K (Hartree): -388.28248
Free energy at 298.15 K (Hartree): -388.325883
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -2164.838279028
Atomization energy at 298.15 K (kcal/mol): -2179.6041933071
Atomization enthalpy at 298.15 K (kcal/mol): -2192.645085345
Atomization free energy at 298.15 K (kcal/mol): -2009.809043033