Molecule SMILES: CC12CCC1CC21CO1
Rotational constants A, B, C (GHz): 2.5445, 1.56303, 1.34936
Dipole moment mu (Debye): 1.6611
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1075.6159
Zero-point vibrational energy (Hartree): 0.181907
Internal energy at 0 K (Hartree): -387.049963
Internal energy at 298.15 K (Hartree): -387.041445
Enthalpy at 298.15 K (Hartree): -387.040501
Free energy at 298.15 K (Hartree): -387.083167
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -2013.0062013881
Atomization energy at 298.15 K (kcal/mol): -2026.3257074221
Atomization enthalpy at 298.15 K (kcal/mol): -2038.18060745
Atomization free energy at 298.15 K (kcal/mol): -1871.2161502751