Molecule SMILES: C1C2CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.2997, 2.69483, 2.42661
Dipole moment mu (Debye): 1.312
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 699.7888
Zero-point vibrational energy (Hartree): 0.158763
Internal energy at 0 K (Hartree): -347.814386
Internal energy at 298.15 K (Hartree): -347.809023
Enthalpy at 298.15 K (Hartree): -347.808079
Free energy at 298.15 K (Hartree): -347.843433
Heat capacity at 298.15 K (cal/mol K): 23.603
Atomization energy at 0 K (kcal/mol): -1769.3701845571
Atomization energy at 298.15 K (kcal/mol): -1782.0031957451
Atomization enthalpy at 298.15 K (kcal/mol): -1792.079735267
Atomization free energy at 298.15 K (kcal/mol): -1647.4696587081