Molecule SMILES: CC1C2CC1OC2
Rotational constants A, B, C (GHz): 5.0394, 2.41485, 2.38201
Dipole moment mu (Debye): 1.7102
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 666.3382
Zero-point vibrational energy (Hartree): 0.150345
Internal energy at 0 K (Hartree): -309.695312
Internal energy at 298.15 K (Hartree): -309.68929
Enthalpy at 298.15 K (Hartree): -309.688346
Free energy at 298.15 K (Hartree): -309.724767
Heat capacity at 298.15 K (cal/mol K): 24.105
Atomization energy at 0 K (kcal/mol): -1598.498228839
Atomization energy at 298.15 K (kcal/mol): -1609.8285313431
Atomization enthalpy at 298.15 K (kcal/mol): -1619.312702369
Atomization free energy at 298.15 K (kcal/mol): -1485.980845067