Molecule SMILES: CC1CC2(CO)CC12
Rotational constants A, B, C (GHz): 4.88699, 1.25543, 1.1667
Dipole moment mu (Debye): 1.5295
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1106.5298
Zero-point vibrational energy (Hartree): 0.176694
Internal energy at 0 K (Hartree): -348.973512
Internal energy at 298.15 K (Hartree): -348.965018
Enthalpy at 298.15 K (Hartree): -348.964073
Free energy at 298.15 K (Hartree): -349.006301
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1868.8805617771
Atomization energy at 298.15 K (kcal/mol): -1881.3259477741
Atomization enthalpy at 298.15 K (kcal/mol): -1892.587851797
Atomization free energy at 298.15 K (kcal/mol): -1735.9572128341