Molecule SMILES: CC12CC1CO2
Rotational constants A, B, C (GHz): 6.0133, 3.92776, 3.04795
Dipole moment mu (Debye): 1.6329
Isotropic polarizability alpha (Bohr^3): 53.34
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 498.0795
Zero-point vibrational energy (Hartree): 0.119588
Internal energy at 0 K (Hartree): -270.392444
Internal energy at 298.15 K (Hartree): -270.386783
Enthalpy at 298.15 K (Hartree): -270.385839
Free energy at 298.15 K (Hartree): -270.421106
Heat capacity at 298.15 K (cal/mol K): 21.408
Atomization energy at 0 K (kcal/mol): -1312.636503889
Atomization energy at 298.15 K (kcal/mol): -1321.527051401
Atomization enthalpy at 298.15 K (kcal/mol): -1329.232861921
Atomization free energy at 298.15 K (kcal/mol): -1222.119585657