Molecule SMILES: CC1CC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.10345, 1.54872, 1.29826
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1063.3412
Zero-point vibrational energy (Hartree): 0.184316
Internal energy at 0 K (Hartree): -387.032021
Internal energy at 298.15 K (Hartree): -387.024549
Enthalpy at 298.15 K (Hartree): -387.023604
Free energy at 298.15 K (Hartree): -387.063442
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -2001.7474349101
Atomization energy at 298.15 K (kcal/mol): -2015.7233153581
Atomization enthalpy at 298.15 K (kcal/mol): -2027.577587877
Atomization free energy at 298.15 K (kcal/mol): -1858.8385352501