Molecule SMILES: CC1CC2C1C21CCO1
Rotational constants A, B, C (GHz): 4.14751, 1.04552, 1.03807
Dipole moment mu (Debye): 1.5509
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1280.0765
Zero-point vibrational energy (Hartree): 0.182566
Internal energy at 0 K (Hartree): -387.040441
Internal energy at 298.15 K (Hartree): -387.032009
Enthalpy at 298.15 K (Hartree): -387.031065
Free energy at 298.15 K (Hartree): -387.073625
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -2007.0310606901
Atomization energy at 298.15 K (kcal/mol): -2020.4045324981
Atomization enthalpy at 298.15 K (kcal/mol): -2032.259432526
Atomization free energy at 298.15 K (kcal/mol): -1865.2284593971