Molecule SMILES: OC12CC3(C1)CC=CC23
Rotational constants A, B, C (GHz): 3.45732, 1.52354, 1.29564
Dipole moment mu (Debye): 1.3603
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1016.8516
Zero-point vibrational energy (Hartree): 0.160753
Internal energy at 0 K (Hartree): -385.826918
Internal energy at 298.15 K (Hartree): -385.819789
Enthalpy at 298.15 K (Hartree): -385.818845
Free energy at 298.15 K (Hartree): -385.857852
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1873.386076397
Atomization energy at 298.15 K (kcal/mol): -1885.800086944
Atomization enthalpy at 298.15 K (kcal/mol): -1896.468994962
Atomization free energy at 298.15 K (kcal/mol): -1743.5425416261