Molecule SMILES: CC1CC2OC2C1(C)C
Rotational constants A, B, C (GHz): 2.06703, 1.70227, 1.29763
Dipole moment mu (Debye): 1.7971
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1133.5963
Zero-point vibrational energy (Hartree): 0.205309
Internal energy at 0 K (Hartree): -388.293793
Internal energy at 298.15 K (Hartree): -388.284602
Enthalpy at 298.15 K (Hartree): -388.283658
Free energy at 298.15 K (Hartree): -388.327078
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -2165.669100944
Atomization energy at 298.15 K (kcal/mol): -2180.3433989091
Atomization enthalpy at 298.15 K (kcal/mol): -2193.384290947
Atomization free energy at 298.15 K (kcal/mol): -2010.558916288