Molecule SMILES: CC12CC1CC(CO)C2
Rotational constants A, B, C (GHz): 3.5372, 1.0242, 0.95417
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1355.3923
Zero-point vibrational energy (Hartree): 0.20646
Internal energy at 0 K (Hartree): -388.292592
Internal energy at 298.15 K (Hartree): -388.283277
Enthalpy at 298.15 K (Hartree): -388.282333
Free energy at 298.15 K (Hartree): -388.326346
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -2164.9154626351
Atomization energy at 298.15 K (kcal/mol): -2179.5119494841
Atomization enthalpy at 298.15 K (kcal/mol): -2192.552841522
Atomization free energy at 298.15 K (kcal/mol): -2010.0995797001