Molecule SMILES: CCC1CC=CC=CC1
Rotational constants A, B, C (GHz): 2.90586, 1.11721, 0.86713
Dipole moment mu (Debye): 0.6636
Isotropic polarizability alpha (Bohr^3): 94.65
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1417.9062
Zero-point vibrational energy (Hartree): 0.207325
Internal energy at 0 K (Hartree): -351.176683
Internal energy at 298.15 K (Hartree): -351.167463
Enthalpy at 298.15 K (Hartree): -351.166519
Free energy at 298.15 K (Hartree): -351.211041
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -2228.8573747171
Atomization energy at 298.15 K (kcal/mol): -2243.5141024301
Atomization enthalpy at 298.15 K (kcal/mol): -2256.554994468
Atomization free energy at 298.15 K (kcal/mol): -2074.6765308901