Molecule SMILES: CC1OC2(CCC2)C1C
Rotational constants A, B, C (GHz): 2.91433, 1.25543, 1.08229
Dipole moment mu (Debye): 1.5353
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1256.4153
Zero-point vibrational energy (Hartree): 0.205221
Internal energy at 0 K (Hartree): -388.278552
Internal energy at 298.15 K (Hartree): -388.269229
Enthalpy at 298.15 K (Hartree): -388.268285
Free energy at 298.15 K (Hartree): -388.312844
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -2156.105236275
Atomization energy at 298.15 K (kcal/mol): -2170.696703052
Atomization enthalpy at 298.15 K (kcal/mol): -2183.73759509
Atomization free energy at 298.15 K (kcal/mol): -2001.626953182