Molecule SMILES: CC1CC2(CC2)OC1C
Rotational constants A, B, C (GHz): 2.90939, 1.25272, 1.02377
Dipole moment mu (Debye): 1.4778
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1285.196
Zero-point vibrational energy (Hartree): 0.205373
Internal energy at 0 K (Hartree): -388.294346
Internal energy at 298.15 K (Hartree): -388.285082
Enthalpy at 298.15 K (Hartree): -388.284138
Free energy at 298.15 K (Hartree): -388.328362
Heat capacity at 298.15 K (cal/mol K): 36.272
Atomization energy at 0 K (kcal/mol): -2166.0161134211
Atomization energy at 298.15 K (kcal/mol): -2180.6446032291
Atomization enthalpy at 298.15 K (kcal/mol): -2193.685495267
Atomization free energy at 298.15 K (kcal/mol): -2011.3646378441