Molecule SMILES: CCCC1COC2CC12
Rotational constants A, B, C (GHz): 3.87597, 0.86591, 0.78033
Dipole moment mu (Debye): 1.5006
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1562.526
Zero-point vibrational energy (Hartree): 0.206618
Internal energy at 0 K (Hartree): -388.284538
Internal energy at 298.15 K (Hartree): -388.27543
Enthalpy at 298.15 K (Hartree): -388.274486
Free energy at 298.15 K (Hartree): -388.318774
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -2159.861505149
Atomization energy at 298.15 K (kcal/mol): -2174.587886361
Atomization enthalpy at 298.15 K (kcal/mol): -2187.628778399
Atomization free energy at 298.15 K (kcal/mol): -2005.3480815521