Molecule SMILES: CC1=CC2(C)C3CC1C23
Rotational constants A, B, C (GHz): 2.9136, 1.59134, 1.21331
Dipole moment mu (Debye): 0.2589
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1112.1511
Zero-point vibrational energy (Hartree): 0.183101
Internal energy at 0 K (Hartree): -349.940412
Internal energy at 298.15 K (Hartree): -349.932313
Enthalpy at 298.15 K (Hartree): -349.931369
Free energy at 298.15 K (Hartree): -349.972387
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -2080.937815692
Atomization energy at 298.15 K (kcal/mol): -2094.5208755061
Atomization enthalpy at 298.15 K (kcal/mol): -2106.375775534
Atomization free energy at 298.15 K (kcal/mol): -1938.6325796901