Molecule SMILES: CC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.72594, 1.75635, 1.37485
Dipole moment mu (Debye): 1.3193
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 963.6071
Zero-point vibrational energy (Hartree): 0.1788
Internal energy at 0 K (Hartree): -348.996678
Internal energy at 298.15 K (Hartree): -348.989177
Enthalpy at 298.15 K (Hartree): -348.988233
Free energy at 298.15 K (Hartree): -349.028133
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1883.417435271
Atomization energy at 298.15 K (kcal/mol): -1896.485937705
Atomization enthalpy at 298.15 K (kcal/mol): -1907.748469237
Atomization free energy at 298.15 K (kcal/mol): -1749.6569893221