Molecule SMILES: CC1C2CC2C1CCO
Rotational constants A, B, C (GHz): 2.94612, 0.96441, 0.8431
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1467.0835
Zero-point vibrational energy (Hartree): 0.205388
Internal energy at 0 K (Hartree): -388.256123
Internal energy at 298.15 K (Hartree): -388.246378
Enthalpy at 298.15 K (Hartree): -388.245433
Free energy at 298.15 K (Hartree): -388.290981
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -2142.0308369141
Atomization energy at 298.15 K (kcal/mol): -2156.3574948931
Atomization enthalpy at 298.15 K (kcal/mol): -2169.397759422
Atomization free energy at 298.15 K (kcal/mol): -1987.9077239151