Molecule SMILES: CC12CC1CC=CC2
Rotational constants A, B, C (GHz): 3.38758, 1.98801, 1.53262
Dipole moment mu (Debye): 0.2269
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 913.3723
Zero-point vibrational energy (Hartree): 0.1788
Internal energy at 0 K (Hartree): -311.881573
Internal energy at 298.15 K (Hartree): -311.874156
Enthalpy at 298.15 K (Hartree): -311.873212
Free energy at 298.15 K (Hartree): -311.912674
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1947.863864589
Atomization energy at 298.15 K (kcal/mol): -1960.9857052881
Atomization enthalpy at 298.15 K (kcal/mol): -1972.24823682
Atomization free energy at 298.15 K (kcal/mol): -1814.137304126