Molecule SMILES: CC12CC1CC2CO
Rotational constants A, B, C (GHz): 3.4191, 1.48997, 1.26906
Dipole moment mu (Debye): 1.2424
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1046.2499
Zero-point vibrational energy (Hartree): 0.176695
Internal energy at 0 K (Hartree): -348.974087
Internal energy at 298.15 K (Hartree): -348.965601
Enthalpy at 298.15 K (Hartree): -348.964657
Free energy at 298.15 K (Hartree): -349.006786
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1869.241379452
Atomization energy at 298.15 K (kcal/mol): -1881.6917855211
Atomization enthalpy at 298.15 K (kcal/mol): -1892.954317053
Atomization free energy at 298.15 K (kcal/mol): -1736.261554699