Molecule SMILES: CC1CC2OCC2C1C
Rotational constants A, B, C (GHz): 2.16964, 1.70199, 1.37348
Dipole moment mu (Debye): 1.7834
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1098.0641
Zero-point vibrational energy (Hartree): 0.20745
Internal energy at 0 K (Hartree): -388.293864
Internal energy at 298.15 K (Hartree): -388.285263
Enthalpy at 298.15 K (Hartree): -388.284319
Free energy at 298.15 K (Hartree): -388.326505
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -2165.713654083
Atomization energy at 298.15 K (kcal/mol): -2180.758182358
Atomization enthalpy at 298.15 K (kcal/mol): -2193.799074396
Atomization free energy at 298.15 K (kcal/mol): -2010.199353631