Molecule SMILES: CC1CC2(CO)CC12C
Rotational constants A, B, C (GHz): 2.64568, 1.17467, 0.97096
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1342.4214
Zero-point vibrational energy (Hartree): 0.20425
Internal energy at 0 K (Hartree): -388.267911
Internal energy at 298.15 K (Hartree): -388.2578
Enthalpy at 298.15 K (Hartree): -388.256856
Free energy at 298.15 K (Hartree): -388.302577
Heat capacity at 298.15 K (cal/mol K): 38.128
Atomization energy at 0 K (kcal/mol): -2149.4279130061
Atomization energy at 298.15 K (kcal/mol): -2163.524902691
Atomization enthalpy at 298.15 K (kcal/mol): -2176.565794729
Atomization free energy at 298.15 K (kcal/mol): -1995.184318279