Molecule SMILES: CCC1C2CC(C)C1O2
Rotational constants A, B, C (GHz): 2.30695, 1.3923, 1.11283
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1244.7176
Zero-point vibrational energy (Hartree): 0.206683
Internal energy at 0 K (Hartree): -388.276345
Internal energy at 298.15 K (Hartree): -388.267412
Enthalpy at 298.15 K (Hartree): -388.266468
Free energy at 298.15 K (Hartree): -388.309921
Heat capacity at 298.15 K (cal/mol K): 34.82
Atomization energy at 0 K (kcal/mol): -2154.7203239121
Atomization energy at 298.15 K (kcal/mol): -2169.5565191991
Atomization enthalpy at 298.15 K (kcal/mol): -2182.597411237
Atomization free energy at 298.15 K (kcal/mol): -1999.792744375