Molecule SMILES: CCC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.49051, 1.10739, 0.99931
Dipole moment mu (Debye): 1.5599
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1310.1901
Zero-point vibrational energy (Hartree): 0.20815
Internal energy at 0 K (Hartree): -388.290195
Internal energy at 298.15 K (Hartree): -388.281809
Enthalpy at 298.15 K (Hartree): -388.280865
Free energy at 298.15 K (Hartree): -388.323201
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -2163.411323562
Atomization energy at 298.15 K (kcal/mol): -2178.5907662721
Atomization enthalpy at 298.15 K (kcal/mol): -2191.63165831
Atomization free energy at 298.15 K (kcal/mol): -2008.1260638951