Molecule SMILES: CC1C2OC2CC1(C)C
Rotational constants A, B, C (GHz): 2.17685, 1.69163, 1.32144
Dipole moment mu (Debye): 1.7406
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1115.8272
Zero-point vibrational energy (Hartree): 0.205625
Internal energy at 0 K (Hartree): -388.297444
Internal energy at 298.15 K (Hartree): -388.288431
Enthalpy at 298.15 K (Hartree): -388.287487
Free energy at 298.15 K (Hartree): -388.330176
Heat capacity at 298.15 K (cal/mol K): 36.293
Atomization energy at 0 K (kcal/mol): -2167.960136303
Atomization energy at 298.15 K (kcal/mol): -2182.74613087
Atomization enthalpy at 298.15 K (kcal/mol): -2195.787022908
Atomization free energy at 298.15 K (kcal/mol): -2012.50293917