Molecule SMILES: CC1C2CC=CC12O
Rotational constants A, B, C (GHz): 2.56901, 2.33391, 1.74787
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 851.465
Zero-point vibrational energy (Hartree): 0.153778
Internal energy at 0 K (Hartree): -347.799002
Internal energy at 298.15 K (Hartree): -347.791369
Enthalpy at 298.15 K (Hartree): -347.790425
Free energy at 298.15 K (Hartree): -347.830264
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1759.716586101
Atomization energy at 298.15 K (kcal/mol): -1770.925151859
Atomization enthalpy at 298.15 K (kcal/mol): -1781.001691381
Atomization free energy at 298.15 K (kcal/mol): -1639.2059926871