Molecule SMILES: CC1CC2CC12CO
Rotational constants A, B, C (GHz): 2.86494, 1.81281, 1.38697
Dipole moment mu (Debye): 1.3945
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 982.6826
Zero-point vibrational energy (Hartree): 0.177044
Internal energy at 0 K (Hartree): -348.975785
Internal energy at 298.15 K (Hartree): -348.967417
Enthalpy at 298.15 K (Hartree): -348.966473
Free energy at 298.15 K (Hartree): -349.008375
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1870.306889734
Atomization energy at 298.15 K (kcal/mol): -1882.8313418651
Atomization enthalpy at 298.15 K (kcal/mol): -1894.093873397
Atomization free energy at 298.15 K (kcal/mol): -1737.2586665001