Molecule SMILES: CCCC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 3.17246, 1.03974, 0.90849
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1405.49
Zero-point vibrational energy (Hartree): 0.204526
Internal energy at 0 K (Hartree): -388.224577
Internal energy at 298.15 K (Hartree): -388.215135
Enthalpy at 298.15 K (Hartree): -388.214191
Free energy at 298.15 K (Hartree): -388.259151
Heat capacity at 298.15 K (cal/mol K): 36.222
Atomization energy at 0 K (kcal/mol): -2122.2354380001
Atomization energy at 298.15 K (kcal/mol): -2136.7522312061
Atomization enthalpy at 298.15 K (kcal/mol): -2149.793123244
Atomization free energy at 298.15 K (kcal/mol): -1967.934112445