Molecule SMILES: CC12CC1C(C=O)=CC2
Rotational constants A, B, C (GHz): 3.37411, 1.16798, 0.99546
Dipole moment mu (Debye): 3.4898
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1237.3307
Zero-point vibrational energy (Hartree): 0.15904
Internal energy at 0 K (Hartree): -385.911818
Internal energy at 298.15 K (Hartree): -385.903508
Enthalpy at 298.15 K (Hartree): -385.902564
Free energy at 298.15 K (Hartree): -385.944578
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1926.661590497
Atomization energy at 298.15 K (kcal/mol): -1938.3345129151
Atomization enthalpy at 298.15 K (kcal/mol): -1949.003420933
Atomization free energy at 298.15 K (kcal/mol): -1797.9638871601