Molecule SMILES: CC1=CCC23CC12CO3
Rotational constants A, B, C (GHz): 2.79571, 1.66849, 1.37244
Dipole moment mu (Debye): 1.798
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1017.489
Zero-point vibrational energy (Hartree): 0.159947
Internal energy at 0 K (Hartree): -385.845593
Internal energy at 298.15 K (Hartree): -385.837972
Enthalpy at 298.15 K (Hartree): -385.837028
Free energy at 298.15 K (Hartree): -385.87721
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1885.1048069721
Atomization energy at 298.15 K (kcal/mol): -1897.2100830911
Atomization enthalpy at 298.15 K (kcal/mol): -1907.878991109
Atomization free energy at 298.15 K (kcal/mol): -1755.6898608481