Molecule SMILES: CC1(CC=CC1)C
Rotational constants A, B, C (GHz): 4.06782, 2.27195, 2.16866
Dipole moment mu (Debye): 0.1035
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 746.4522
Zero-point vibrational energy (Hartree): 0.171964
Internal energy at 0 K (Hartree): -273.806349
Internal energy at 298.15 K (Hartree): -273.799098
Enthalpy at 298.15 K (Hartree): -273.798154
Free energy at 298.15 K (Hartree): -273.837017
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1804.508178521
Atomization energy at 298.15 K (kcal/mol): -1816.8450054611
Atomization enthalpy at 298.15 K (kcal/mol): -1827.515168497
Atomization free energy at 298.15 K (kcal/mol): -1679.637025066