Molecule SMILES: CC1(C)C2CCCC1O2
Rotational constants A, B, C (GHz): 2.54266, 1.54884, 1.46632
Dipole moment mu (Debye): 1.6396
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1079.2982
Zero-point vibrational energy (Hartree): 0.207451
Internal energy at 0 K (Hartree): -388.293072
Internal energy at 298.15 K (Hartree): -388.284536
Enthalpy at 298.15 K (Hartree): -388.283592
Free energy at 298.15 K (Hartree): -388.325491
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -2165.2166669551
Atomization energy at 298.15 K (kcal/mol): -2180.3019833151
Atomization enthalpy at 298.15 K (kcal/mol): -2193.342875353
Atomization free energy at 298.15 K (kcal/mol): -2009.5630595051