Molecule SMILES: CC1(OC2CC12)C=O
Rotational constants A, B, C (GHz): 4.13691, 1.66635, 1.53172
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 871.2664
Zero-point vibrational energy (Hartree): 0.128279
Internal energy at 0 K (Hartree): -383.705349
Internal energy at 298.15 K (Hartree): -383.697718
Enthalpy at 298.15 K (Hartree): -383.696773
Free energy at 298.15 K (Hartree): -383.737406
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1564.6152528751
Atomization energy at 298.15 K (kcal/mol): -1574.047340654
Atomization enthalpy at 298.15 K (kcal/mol): -1582.937260657
Atomization free energy at 298.15 K (kcal/mol): -1457.718467216